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@article{Biswas_2021,
	author = {Biswas, T. and Singh, A.K.},
	date-added = {2023-02-03 21:59:35 +0100},
	date-modified = {2023-02-03 21:59:35 +0100},
	doi = {10.1038/s41524-021-00640-3},
	journal = {npj Comput. Mater.},
	pages = {189},
	title = {Excitonic effects in absorption spectra of carbon dioxide reduction photocatalysts},
	volume = {7},
	year = {2021},
	bdsk-url-1 = {https://doi.org/10.1038/s41524-021-00640-3}}

@article{Friedrich_2019,
	author = {Friedrich, Christoph},
	date-added = {2023-02-03 21:59:17 +0100},
	date-modified = {2023-02-03 21:59:17 +0100},
	doi = {10.1103/PhysRevB.100.075142},
	issue = {7},
	journal = {Phys. Rev. B},
	month = {Aug},
	numpages = {15},
	pages = {075142},
	publisher = {American Physical Society},
	title = {Tetrahedron integration method for strongly varying functions: Application to the $GT$ self-energy},
	url = {https://link.aps.org/doi/10.1103/PhysRevB.100.075142},
	volume = {100},
	year = {2019},
	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.100.075142},
	bdsk-url-2 = {https://doi.org/10.1103/PhysRevB.100.075142}}

@article{Muller_2019,
	author = {M\"uller, Mathias C. T. D. and Bl\"ugel, Stefan and Friedrich, Christoph},
	date-added = {2023-02-03 21:58:42 +0100},
	date-modified = {2023-02-03 21:58:42 +0100},
	doi = {10.1103/PhysRevB.100.045130},
	issue = {4},
	journal = {Phys. Rev. B},
	month = {Jul},
	numpages = {16},
	pages = {045130},
	publisher = {American Physical Society},
	title = {Electron-magnon scattering in elementary ferromagnets from first principles: Lifetime broadening and band anomalies},
	url = {https://link.aps.org/doi/10.1103/PhysRevB.100.045130},
	volume = {100},
	year = {2019},
	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.100.045130},
	bdsk-url-2 = {https://doi.org/10.1103/PhysRevB.100.045130}}

@article{Muller_2001,
	author = {M{\"u}ller, Thomas and Lischka, Hans},
	date-added = {2023-02-03 21:58:42 +0100},
	date-modified = {2023-02-03 21:58:42 +0100},
	day = {01},
	doi = {10.1007/s002140100286},
	issn = {1432-2234},
	journal = {Theor. Chem. Acc.},
	month = {Oct},
	number = {5},
	pages = {369--378},
	title = {Simultaneous Calculation of Rydberg and Valence Excited States of Formaldehyde},
	url = {https://doi.org/10.1007/s002140100286},
	volume = {106},
	year = {2001},
	bdsk-url-1 = {https://doi.org/10.1007/s002140100286}}

@article{Zhang_2019,
	author = {Zhang, Tianyuan and Li, Chenyang and Evangelista, Francesco A.},
	date-added = {2023-01-30 22:12:16 +0100},
	date-modified = {2023-01-30 22:12:32 +0100},
	doi = {10.1021/acs.jctc.9b00353},
	journal = {J. Chem. Theory Comput.},
	number = {8},
	pages = {4399-4414},
	title = {Improving the Efficiency of the Multireference Driven Similarity Renormalization Group via Sequential Transformation, Density Fitting, and the Noninteracting Virtual Orbital Approximation},
	volume = {15},
	year = {2019},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.9b00353}}

@article{ChenyangLi_2021,
	author = {Li,Chenyang and Evangelista,Francesco A.},
	date-added = {2023-01-30 22:10:49 +0100},
	date-modified = {2023-01-30 22:11:03 +0100},
	doi = {10.1063/5.0059362},
	journal = {J. Chem. Phys.},
	number = {11},
	pages = {114111},
	title = {Spin-free formulation of the multireference driven similarity renormalization group: A benchmark study of first-row diatomic molecules and spin-crossover energetics},
	volume = {155},
	year = {2021},
	bdsk-url-1 = {https://doi.org/10.1063/5.0059362}}

@article{Wang_2021,
	author = {Wang, Shuhe and Li, Chenyang and Evangelista, Francesco A.},
	date-added = {2023-01-30 22:09:49 +0100},
	date-modified = {2023-01-30 22:10:02 +0100},
	doi = {10.1021/acs.jctc.1c00980},
	journal = {J. Chem. Theory Comput.},
	number = {12},
	pages = {7666-7681},
	title = {Analytic Energy Gradients for the Driven Similarity Renormalization Group Multireference Second-Order Perturbation Theory},
	volume = {17},
	year = {2021},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.1c00980}}

@article{Wang_2023,
	author = {Wang, Meng and Fang, Wei-Hai and Li, Chenyang},
	date-added = {2023-01-30 22:07:40 +0100},
	date-modified = {2023-01-30 22:07:50 +0100},
	doi = {10.1021/acs.jctc.2c00966},
	journal = {J. Chem. Theory Comput.},
	number = {1},
	pages = {122-136},
	title = {Assessment of State-Averaged Driven Similarity Renormalization Group on Vertical Excitation Energies: Optimal Flow Parameters and Applications to Nucleobases},
	volume = {19},
	year = {2023},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.2c00966}}

@article{Shirley_1996,
	author = {Shirley, Eric L.},
	date-added = {2023-01-30 15:47:29 +0100},
	date-modified = {2023-01-30 15:47:36 +0100},
	doi = {10.1103/PhysRevB.54.7758},
	issue = {11},
	journal = {Phys. Rev. B},
	month = {Sep},
	numpages = {0},
	pages = {7758--7764},
	publisher = {American Physical Society},
	title = {Self-consistent GW and higher-order calculations of electron states in metals},
	url = {https://link.aps.org/doi/10.1103/PhysRevB.54.7758},
	volume = {54},
	year = {1996},
	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.54.7758},
	bdsk-url-2 = {https://doi.org/10.1103/PhysRevB.54.7758}}

@article{Maggio_2017b,
	author = {Maggio, Emanuele and Kresse, Georg},
	date-added = {2023-01-30 15:45:22 +0100},
	date-modified = {2023-01-30 15:45:39 +0100},
	doi = {10.1021/acs.jctc.7b00586},
	journal = {J. Chem. Theory Comput.},
	number = {10},
	pages = {4765-4778},
	title = {GW Vertex Corrected Calculations for Molecular Systems},
	volume = {13},
	year = {2017},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.7b00586}}

@article{Gruneis_2014,
	author = {Gr\"uneis, Andreas and Kresse, Georg and Hinuma, Yoyo and Oba, Fumiyasu},
	date-added = {2023-01-30 15:41:07 +0100},
	date-modified = {2023-01-30 15:41:14 +0100},
	doi = {10.1103/PhysRevLett.112.096401},
	issue = {9},
	journal = {Phys. Rev. Lett.},
	month = {Mar},
	numpages = {5},
	pages = {096401},
	publisher = {American Physical Society},
	title = {Ionization Potentials of Solids: The Importance of Vertex Corrections},
	url = {https://link.aps.org/doi/10.1103/PhysRevLett.112.096401},
	volume = {112},
	year = {2014},
	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.112.096401},
	bdsk-url-2 = {https://doi.org/10.1103/PhysRevLett.112.096401}}

@article{Shishkin_2007b,
	author = {Shishkin, M. and Marsman, M. and Kresse, G.},
	date-added = {2023-01-30 15:39:45 +0100},
	date-modified = {2023-01-30 15:39:56 +0100},
	doi = {10.1103/PhysRevLett.99.246403},
	issue = {24},
	journal = {Phys. Rev. Lett.},
	month = {Dec},
	numpages = {4},
	pages = {246403},
	publisher = {American Physical Society},
	title = {Accurate Quasiparticle Spectra from Self-Consistent GW Calculations with Vertex Corrections},
	url = {https://link.aps.org/doi/10.1103/PhysRevLett.99.246403},
	volume = {99},
	year = {2007},
	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.99.246403},
	bdsk-url-2 = {https://doi.org/10.1103/PhysRevLett.99.246403}}

@article{DelSol_1994,
	author = {Del Sole, R. and Reining, Lucia and Godby, R. W.},
	date-added = {2023-01-30 15:38:03 +0100},
	date-modified = {2023-01-30 15:38:11 +0100},
	doi = {10.1103/PhysRevB.49.8024},
	issue = {12},
	journal = {Phys. Rev. B},
	month = {Mar},
	numpages = {0},
	pages = {8024--8028},
	publisher = {American Physical Society},
	title = {GW\ensuremath{\Gamma} approximation for electron self-energies in semiconductors and insulators},
	url = {https://link.aps.org/doi/10.1103/PhysRevB.49.8024},
	volume = {49},
	year = {1994},
	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.49.8024},
	bdsk-url-2 = {https://doi.org/10.1103/PhysRevB.49.8024}}

@article{Morris_2007,
	author = {Morris, Andrew J. and Stankovski, Martin and Delaney, Kris T. and Rinke, Patrick and Garc\'{\i}a-Gonz\'alez, P. and Godby, R. W.},
	date-added = {2023-01-30 15:36:17 +0100},
	date-modified = {2023-01-30 15:36:24 +0100},
	doi = {10.1103/PhysRevB.76.155106},
	issue = {15},
	journal = {Phys. Rev. B},
	month = {Oct},
	numpages = {9},
	pages = {155106},
	publisher = {American Physical Society},
	title = {Vertex corrections in localized and extended systems},
	url = {https://link.aps.org/doi/10.1103/PhysRevB.76.155106},
	volume = {76},
	year = {2007},
	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.76.155106},
	bdsk-url-2 = {https://doi.org/10.1103/PhysRevB.76.155106}}

@article{Bickers_1989a,
	author = {Bickers, N. E. and Scalapino, D. J. and White, S. R.},
	date-added = {2023-01-30 14:25:50 +0100},
	date-modified = {2023-01-30 14:25:57 +0100},
	doi = {10.1103/PhysRevLett.62.961},
	issue = {8},
	journal = {Phys. Rev. Lett.},
	month = {Feb},
	numpages = {0},
	pages = {961--964},
	publisher = {American Physical Society},
	title = {Conserving Approximations for Strongly Correlated Electron Systems: Bethe-Salpeter Equation and Dynamics for the Two-Dimensional Hubbard Model},
	url = {https://link.aps.org/doi/10.1103/PhysRevLett.62.961},
	volume = {62},
	year = {1989},
	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.62.961},
	bdsk-url-2 = {https://doi.org/10.1103/PhysRevLett.62.961}}

@article{Mejuto-Zaera_2022,
	author = {Mejuto-Zaera, Carlos and Vl\ifmmode \check{c}\else \v{c}\fi{}ek, Vojt\ifmmode \check{e}\else \v{e}\fi{}ch},
	date-added = {2023-01-30 14:21:17 +0100},
	date-modified = {2023-01-30 14:21:26 +0100},
	doi = {10.1103/PhysRevB.106.165129},
	issue = {16},
	journal = {Phys. Rev. B},
	month = {Oct},
	numpages = {8},
	pages = {165129},
	publisher = {American Physical Society},
	title = {Self-consistency in $GW\mathrm{\ensuremath{\Gamma}}$ formalism leading to quasiparticle-quasiparticle couplings},
	url = {https://link.aps.org/doi/10.1103/PhysRevB.106.165129},
	volume = {106},
	year = {2022},
	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.106.165129},
	bdsk-url-2 = {https://doi.org/10.1103/PhysRevB.106.165129}}

@article{DeDominicis_1964b,
	author = {De Dominicis,Cyrano and Martin,Paul C.},
	date-added = {2023-01-30 14:19:12 +0100},
	date-modified = {2023-01-30 14:19:12 +0100},
	doi = {10.1063/1.1704064},
	journal = {J. Math. Phys.},
	number = {1},
	pages = {31-59},
	title = {Stationary Entropy Principle and Renormalization in Normal and Superfluid Systems. II. Diagrammatic Formulation},
	volume = {5},
	year = {1964},
	bdsk-url-1 = {https://doi-org-s.docadis.univ-tlse3.fr/10.1063/1.1704064},
	bdsk-url-2 = {https://doi.org/10.1063/1.1704064}}

@article{DeDominicis_1964a,
	author = {De Dominicis,Cyrano and Martin,Paul C.},
	date-added = {2023-01-30 14:19:12 +0100},
	date-modified = {2023-01-30 14:19:12 +0100},
	doi = {10.1063/1.1704062},
	journal = {J. Math. Phys.},
	number = {1},
	pages = {14-30},
	title = {Stationary Entropy Principle and Renormalization in Normal and Superfluid Systems. I. Algebraic Formulation},
	volume = {5},
	year = {1964},
	bdsk-url-1 = {https://doi-org-s.docadis.univ-tlse3.fr/10.1063/1.1704062},
	bdsk-url-2 = {https://doi.org/10.1063/1.1704062}}

@inbook{Bickers_2004,
	abstract = {Self-consistent field techniques for the many-electron problem are examined using the modern formalism of functional methods. Baym-Kadanoff, or $\Phi$-derivable, approximations are introduced first. After a brief review of functional integration results, the connection between conventional mean-field theory and higher-order Baym-Kadanoff approximations is established through the concept of the action functional. The $\Phi$-derivability criterion for thermodynamic consistency is discussed, along with the calculation of free-energy derivatives. Parquet, or crossing-symmetric, approximations are introduced next. The principal advantages of the parquet approach and its relationship to Baym-Kadanoff theory are outlined. A linear eigenvalue equation is derived to study instabilities of the electronic normal state within Baym-Kadanoff or parquet theory. Finally, numerical techniques for the solution of self-consistent field approximations are reviewed, with particular emphasis on renormalization group methods for frequency and momentum space.},
	author = {Bickers, N. E.},
	booktitle = {Theoretical Methods for Strongly Correlated Electrons},
	date-added = {2023-01-30 14:19:12 +0100},
	date-modified = {2023-03-10 11:18:04 +0100},
	doi = {10.1007/0-387-21717-7_6},
	editor = {S{\'e}n{\'e}chal, David and Tremblay, Andr{\'e}-Marie and Bourbonnais, Claude},
	isbn = {978-0-387-21717-8},
	pages = {237--296},
	publisher = {Springer New York},
	title = {Self-Consistent Many-Body Theory for Condensed Matter Systems},
	url = {https://doi.org/10.1007/0-387-21717-7_6},
	year = {2004},
	bdsk-url-1 = {https://doi.org/10.1007/0-387-21717-7_6}}

@article{Bickers_1989b,
	abstract = {We discuss the solution of nontrivial conserving approximations for electronic correlation functions in systems with strong collective fluctuations. The formal properties of conserving approximations have been well known for over twenty years, but numerical solutions have been limited to Hartree-Fock level. We extend the formal analysis of Baym and Kadanoff in order to derive the simplest self-consistent approximation based on exchange of fluctuations in the particle-hole and particle-particle channels. We then describe a practical technique for calculating self-consistent single-particle Green's functions and solving the finite-temperature Bethe-Salpeter equation for electrons on a lattice.},
	author = {N.E Bickers and D.J Scalapino},
	date-added = {2023-01-30 14:19:12 +0100},
	date-modified = {2023-01-30 14:26:01 +0100},
	doi = {https://doi.org/10.1016/0003-4916(89)90359-X},
	issn = {0003-4916},
	journal = {Ann. Phys.},
	number = {1},
	pages = {206-251},
	title = {Conserving approximations for strongly fluctuating electron systems. I. Formalism and calculational approach},
	url = {https://www.sciencedirect.com/science/article/pii/000349168990359X},
	volume = {193},
	year = {1989},
	bdsk-url-1 = {https://www.sciencedirect.com/science/article/pii/000349168990359X},
	bdsk-url-2 = {https://doi.org/10.1016/0003-4916(89)90359-X}}

@article{Baym_1962,
	author = {Baym, Gordon},
	date-added = {2023-01-30 14:19:12 +0100},
	date-modified = {2023-01-30 14:19:12 +0100},
	doi = {10.1103/PhysRev.127.1391},
	issue = {4},
	journal = {Phys. Rev.},
	month = {Aug},
	numpages = {0},
	pages = {1391--1401},
	publisher = {American Physical Society},
	title = {Self-Consistent Approximations in Many-Body Systems},
	url = {https://link.aps.org/doi/10.1103/PhysRev.127.1391},
	volume = {127},
	year = {1962},
	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRev.127.1391},
	bdsk-url-2 = {https://doi.org/10.1103/PhysRev.127.1391}}

@article{Baym_1961,
	author = {Baym, Gordon and Kadanoff, Leo P.},
	date-added = {2023-01-30 14:19:12 +0100},
	date-modified = {2023-01-30 14:19:12 +0100},
	doi = {10.1103/PhysRev.124.287},
	issue = {2},
	journal = {Phys. Rev.},
	month = {Oct},
	numpages = {0},
	pages = {287--299},
	publisher = {American Physical Society},
	title = {Conservation Laws and Correlation Functions},
	url = {https://link.aps.org/doi/10.1103/PhysRev.124.287},
	volume = {124},
	year = {1961},
	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRev.124.287},
	bdsk-url-2 = {https://doi.org/10.1103/PhysRev.124.287}}

@article{Li_2022,
	author = {Li, Jiachen and Jin, Ye and Rinke, Patrick and Yang, Weitao and Golze, Dorothea},
	date-added = {2023-01-30 13:59:42 +0100},
	date-modified = {2023-01-30 14:00:00 +0100},
	doi = {10.1021/acs.jctc.2c00617},
	journal = {J. Chem. Theory Comput.},
	number = {12},
	pages = {7570-7585},
	title = {Benchmark of GW Methods for Core-Level Binding Energies},
	volume = {18},
	year = {2022},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.2c00617}}

@incollection{CsanakBook,
	author = {Csanak, Gy and Taylor, HS and Yaris, Robert},
	booktitle = {Advances in atomic and molecular physics},
	date-added = {2023-01-20 10:08:22 +0100},
	date-modified = {2023-01-20 10:08:22 +0100},
	pages = {287--361},
	publisher = {Elsevier},
	title = {Green's function technique in atomic and molecular physics},
	volume = {7},
	year = {1971}}

@article{Roos_1995,
	abstract = {A level shift technique is suggested for removal of intruder states in multiconfigurational second-order perturbation theory (CASPT2). The first-order wavefunction is first calculated with a level shift parameter large enough to remove the intruder states. The effect of the level shift on the second-order energy is removed by a back correction technique (the LS correction). It is shown that intruder states are removed with little effect on the remaining part of the correlation energy. New potential curves have been computed for the X1Σg+ and the {\'a}{\AA}̊, ΔG12 = 535(452) cm−1, D0 = 1.54(1.44) eV. The corresponding values f{\'a}{\'a}{\'a}{\'a}{\AA}{\AA}{\AA}{\AA}{\AA}{\AA}̊, ΔG12 = 667(574) cm−1, Te = 1.79(1.76) eV.},
	author = {Bj{\"o}rn O. Roos and Kerstin Andersson},
	date-added = {2023-01-20 09:53:48 +0100},
	date-modified = {2023-01-20 09:54:17 +0100},
	doi = {https://doi.org/10.1016/0009-2614(95)01010-7},
	issn = {0009-2614},
	journal = {Chem. Phys. Lett.},
	number = {2},
	pages = {215--223},
	title = {Multiconfigurational Perturbation Theory with Level Shift --- the Cr$_2$ Potential Revisited},
	url = {http://www.sciencedirect.com/science/article/pii/0009261495010107},
	volume = {245},
	year = {1995},
	bdsk-url-1 = {http://www.sciencedirect.com/science/article/pii/0009261495010107},
	bdsk-url-2 = {https://doi.org/10.1016/0009-2614(95)01010-7}}

@article{Andersson_1995a,
	abstract = {The electronic spectrum of Cr2 has been studied using multiconfigurational second-order perturbation theory. Potential curves for 18 electronic states have been computed. By employing an atomic natural orbital (ANO) basis set of the size 8s7p6d4f and by including 3s3p correlation effects and relativistic corrections, the following results were obtained (experimental data within parentheses): First, the location of two 1Σu+ states at 2.86 eV (2.70) and 2.51 eV (2.40) above the ground state. Second, spectroscopic constants for the a′ 3Σu+ state located 1.82 eV (1.76) above the ground state are: re = 1.67 {\AA}̊ (1.65$\pm$$\pm$ 0.02) and ΔG12 = 680 cm−1 (574). Third, a plausible candidate for the metastable state detected in 1985 by Moskovits et al. is the 5Σg+ state in the ground state manifold with the vibrational frequency ωe = 148 cm−1 (79 in a matrix). The vertical transition 5Σu+ ← 5Σg+ is 2.07 eV (2.11).},
	author = {K. Andersson},
	date-added = {2023-01-20 09:52:39 +0100},
	date-modified = {2023-01-20 09:52:46 +0100},
	doi = {https://doi.org/10.1016/0009-2614(95)00328-2},
	issn = {0009-2614},
	journal = {Chem. Phys. Lett.},
	number = {3},
	pages = {212--221},
	title = {The Electronic Spectrum of Cr$_2$},
	url = {http://www.sciencedirect.com/science/article/pii/0009261495003282},
	volume = {237},
	year = {1995},
	bdsk-url-1 = {http://www.sciencedirect.com/science/article/pii/0009261495003282},
	bdsk-url-2 = {https://doi.org/10.1016/0009-2614(95)00328-2}}

@article{Andersson_1995b,
	abstract = {A new one-particle zeroth-order Hamiltonian is proposed for perturbation theory with a complete active space self-consistent field (CASSCF) reference function. With the new partitioning of the Hamiltonian, reference functions dominated by a closed-shell configuration, on one hand, and an open-shell configuration, on the other hand, are treated in similar and balanced ways. This leads to a better description of excitation energies and dissociation energies. The new zeroth-order Hamiltonian has been tested on CH2, SiH2, NH2, CH3, N2, NO, and O2, for which full configuration interaction (FCI) results are available. Further, excitation energies and dissociation energies for the N2 molecule have been compared to corresponding multireference (MR) CI results. Finally, the dissociation energies for a large number of benchmark molecules containing first-row atoms (the ``G1'' test) have been compared to experimental data. The computed excitation energies compare very well with the corresponding FCI and MRCI values. In most cases the errors are well below 1 kcal/mol. The dissociation energies, on the other hand, are in general improved in the new treatment but have a tendency to be overestimated when compared to other more accurate methods.},
	author = {Andersson, K.},
	date-added = {2023-01-20 09:52:39 +0100},
	date-modified = {2023-01-20 09:52:55 +0100},
	doi = {10.1007/BF01113860},
	journal = {Theor. Chim. Acta},
	pages = {31--46},
	title = {Different Forms of the Zeroth-Order Hamiltonian in Second-Order Perturbation Theory with a Complete Active Space Self-Consistent Field Reference Function},
	url = {https://doi.org/10.1007/BF01113860},
	volume = {91},
	year = {1995},
	bdsk-url-1 = {https://doi.org/10.1007/BF01113860}}

@article{Andersson_1994,
	abstract = {The potential energy curve of the Cr2 ground state has been obtained by multiconfigurational second-order perturbation theory. In this study 6--8 singularities appear in the potential curve for bond distances ranging from 1.5 to 2.2 {\AA}. However, these singularities are weak enough to allow the determination of approximate spectroscopic constants. By employing a large atomic natural orbital (ANO) basis set of the size 8s7p6d4f and by including 3s, 3p correlation effects and relativistic corrections, the following values were obtained (experimental data within parentheses): equilibrium bond length re = 1.71 {\AA} (1.68 {\AA}), harmonic vibrational frequency ωe = 625 cm−1 (481 cm−1) and dissociation energy D0 = 1.54 eV (1.44$\pm$0.06 eV).},
	author = {K. Andersson and B.O. Roos and Malmqvist, Per Aake. and P.-O. Widmark},
	date-added = {2023-01-20 09:52:08 +0100},
	date-modified = {2023-01-20 09:52:37 +0100},
	doi = {https://doi.org/10.1016/0009-2614(94)01183-4},
	issn = {0009-2614},
	journal = {Chem. Phys. Lett.},
	number = {4},
	pages = {391--397},
	title = {The Cr$_2$ Potential Energy Curve Studied with Multiconfigurational Second-Order Perturbation Theory},
	url = {http://www.sciencedirect.com/science/article/pii/0009261494011834},
	volume = {230},
	year = {1994},
	bdsk-url-1 = {http://www.sciencedirect.com/science/article/pii/0009261494011834},
	bdsk-url-2 = {https://doi.org/10.1016/0009-2614(94)01183-4}}

@article{Frosini_2022,
	author = {Frosini, M. and Duguet, T. and Ebran, J.-P. and Som{\`a}, V.},
	doi = {10.1140/epja/s10050-022-00692-z},
	issn = {1434-601X},
	journal = {Eur. Phys. J. A},
	number = {4},
	pages = {62},
	title = {Multi-Reference Many-Body Perturbation Theory for Nuclei},
	volume = {58},
	year = {2022},
	bdsk-url-1 = {https://doi.org/10.1140/epja/s10050-022-00692-z}}

@article{Frosini_2022a,
	author = {Frosini, M. and Duguet, T. and Ebran, J.-P. and Bally, B. and Mongelli, T. and Rodr{\'\i}guez, T. R. and Roth, R. and Som{\`a}, V.},
	doi = {10.1140/epja/s10050-022-00693-y},
	issn = {1434-601X},
	journal = {Eur. Phys. J. A},
	number = {4},
	pages = {63},
	title = {Multi-Reference Many-Body Perturbation Theory for Nuclei},
	volume = {58},
	year = {2022},
	bdsk-url-1 = {https://doi.org/10.1140/epja/s10050-022-00693-y}}

@article{Frosini_2022b,
	author = {Frosini, M. and Duguet, T. and Ebran, J.-P. and Bally, B. and Hergert, H. and Rodr{\'\i}guez, T. R. and Roth, R. and Yao, J. M. and Som{\`a}, V.},
	doi = {10.1140/epja/s10050-022-00694-x},
	issn = {1434-601X},
	journal = {Eur. Phys. J. A},
	number = {4},
	pages = {64},
	title = {Multi-Reference Many-Body Perturbation Theory for Nuclei},
	volume = {58},
	year = {2022},
	bdsk-url-1 = {https://doi.org/10.1140/epja/s10050-022-00694-x}}

@inbook{Bartlett_1986,
	abstract = {A diagrammatic derivation of the coupled-cluster (CC) linear response equations for gradients is presented. MBPT approximations emerge as low-order iterations of the CC equations. In CC theory a knowledge of the change in cluster amplitudes with displacement is required, which would not be necessary if the coefficients were variationally optimum, as in the CI approach. However, it is shown that the CC linear response equations can be put in a form where there is no more difficulty in evaluating CC gradients than in the variational CI procedure. This offers a powerful approach for identifying critical points on energy surfaces and in evaluating other properties than the energy.},
	address = {Dordrecht},
	author = {Bartlett, Rodney J.},
	booktitle = {Geometrical Derivatives of Energy Surfaces and Molecular Properties},
	date-added = {2022-10-12 13:42:54 +0200},
	date-modified = {2022-10-12 13:42:59 +0200},
	doi = {10.1007/978-94-009-4584-5_4},
	editor = {J{\o}rgensen, Poul and Simons, Jack},
	isbn = {978-94-009-4584-5},
	pages = {35--61},
	publisher = {Springer Netherlands},
	title = {Analytical Evaluation of Gradients in Coupled-Cluster and Many-Body Perturbation Theory},
	url = {https://doi.org/10.1007/978-94-009-4584-5_4},
	year = {1986},
	bdsk-url-1 = {https://doi.org/10.1007/978-94-009-4584-5_4}}

@article{Forster_2020,
	author = {F{\"o}rster, Arno and Visscher, Lucas},
	date-added = {2022-10-12 10:52:33 +0200},
	date-modified = {2022-10-12 10:52:55 +0200},
	doi = {10.1021/acs.jctc.0c00693},
	journal = {J. Chem. Theory Comput.},
	number = {12},
	pages = {7381-7399},
	title = {Low-Order Scaling G0W0 by Pair Atomic Density Fitting},
	volume = {16},
	year = {2020},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.0c00693}}

@article{Linner_2019,
	author = {Linn\'er, E. and Aryasetiawan, F.},
	date-added = {2022-10-12 10:39:35 +0200},
	date-modified = {2022-10-12 10:39:45 +0200},
	doi = {10.1103/PhysRevB.100.235106},
	issue = {23},
	journal = {Phys. Rev. B},
	month = {Dec},
	numpages = {6},
	pages = {235106},
	publisher = {American Physical Society},
	title = {Ensemble Green's function theory for interacting electrons with degenerate ground states},
	url = {https://link-aps-org-s.docadis.univ-tlse3.fr/doi/10.1103/PhysRevB.100.235106},
	volume = {100},
	year = {2019},
	bdsk-url-1 = {https://link-aps-org-s.docadis.univ-tlse3.fr/doi/10.1103/PhysRevB.100.235106},
	bdsk-url-2 = {https://doi.org/10.1103/PhysRevB.100.235106}}

@article{Brouder_2009,
	author = {Brouder, Christian and Panati, Gianluca and Stoltz, Gabriel},
	date-added = {2022-10-12 10:38:17 +0200},
	date-modified = {2022-10-12 10:38:26 +0200},
	doi = {10.1103/PhysRevLett.103.230401},
	issue = {23},
	journal = {Phys. Rev. Lett.},
	month = {Dec},
	numpages = {4},
	pages = {230401},
	publisher = {American Physical Society},
	title = {Many-Body Green Function of Degenerate Systems},
	url = {https://link.aps.org/doi/10.1103/PhysRevLett.103.230401},
	volume = {103},
	year = {2009},
	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.103.230401},
	bdsk-url-2 = {https://doi.org/10.1103/PhysRevLett.103.230401}}

@article{Lyakh_2012,
	author = {Lyakh, Dmitry I. and Musia{\l}, Monika and Lotrich, Victor F. and Bartlett, Rodney J.},
	date-added = {2022-10-12 08:56:00 +0200},
	date-modified = {2022-10-12 08:56:18 +0200},
	doi = {10.1021/cr2001417},
	journal = {Chem. Rev.},
	number = {1},
	pages = {182-243},
	title = {Multireference Nature of Chemistry: The Coupled-Cluster View},
	volume = {112},
	year = {2012},
	bdsk-url-1 = {https://doi.org/10.1021/cr2001417}}

@article{Evangelista_2018,
	author = {Evangelista,Francesco A.},
	date-added = {2022-10-12 08:53:15 +0200},
	date-modified = {2022-10-12 08:53:30 +0200},
	doi = {10.1063/1.5039496},
	journal = {J. Chem. Phys.},
	number = {3},
	pages = {030901},
	title = {Perspective: Multireference coupled cluster theories of dynamical electron correlation},
	volume = {149},
	year = {2018},
	bdsk-url-1 = {https://doi.org/10.1063/1.5039496}}

@article{Tolle_2023,
	author = {T\"olle, Johannes and Chan, Garnet Kin-Lic},
	doi = {10.1063/5.0139716},
	journal = {J. Chem. Phys.},
	number = {12},
	pages = {124123},
	title = {Exact relationships between the $GW$ approximation and equation-of-motion coupled-cluster theories through the quasi-boson formalism},
	volume = {158},
	year = {2023},
	bdsk-url-1 = {https://doi.org/10.1063/5.0139716}}

@article{Scott_2023,
	author = {Scott, Charles J. C. and Backhouse, Oliver J. and Booth, George H.},
	doi = {10.1063/5.0143291},
	journal = {J. Chem. Phys.},
	number = {12},
	pages = {124102},
	title = {{A ``moment-conserving'' reformulation of GW theory}},
	volume = {158},
	year = {2023},
	bdsk-url-1 = {https://doi.org/10.1063/5.0143291}}

@article{Gallandi_2016a,
	author = {Gallandi, Lukas and Marom, Noa and Rinke, Patrick and K{\"o}rzd{\"o}rfer, Thomas},
	doi = {10.1021/acs.jctc.5b00873},
	issn = {1549-9618},
	journal = {Journal of Chemical Theory and Computation},
	number = {2},
	pages = {605--614},
	title = {Accurate {{Ionization Potentials}} and {{Electron Affinities}} of {{Acceptor Molecules II}}: {{Non-Empirically Tuned Long-Range Corrected Hybrid Functionals}}},
	urldate = {2023-04-25},
	volume = {12},
	year = {2016},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.5b00873}}

@article{Lei_2022,
	author = {Lei, Jincheng and Zhu, Tianyu},
	doi = {10.1063/5.0125756},
	issn = {0021-9606},
	journal = {The Journal of Chemical Physics},
	number = {21},
	pages = {214114},
	title = {Gaussian-Based Quasiparticle Self-Consistent {{GW}} for Periodic Systems},
	urldate = {2023-04-25},
	volume = {157},
	year = {2022},
	bdsk-url-1 = {https://doi.org/10.1063/5.0125756}}

@article{McKeon_2022,
	author = {McKeon,Caroline A. and Hamed,Samia M. and Bruneval,Fabien and Neaton,Jeffrey B.},
	date-added = {2022-10-11 21:50:49 +0200},
	date-modified = {2022-10-11 21:51:03 +0200},
	doi = {10.1063/5.0097582},
	journal = {J. Chem. Phys.},
	number = {7},
	pages = {074103},
	title = {An optimally tuned range-separated hybrid starting point for ab initio GW plus Bethe--Salpeter equation calculations of molecules},
	volume = {157},
	year = {2022},
	bdsk-url-1 = {https://doi.org/10.1063/5.0097582}}

@article{Handy_1989,
	abstract = {A size-consistent set of equations for electron correlation which are limited to double substitutions, based on Brueckner orbitals, is discussed. Called BD theory, it is shown that at fifth order of perturbation theory, BD incorporates more terms than CCSD and QCISD. The simplicity of the equations leads to an elegant gradient theory. Preliminary applications are reported.},
	author = {Nicholas C. Handy and John A. Pople and Martin Head-Gordon and Krishnan Raghavachari and Gary W. Trucks},
	date-added = {2022-10-11 16:13:12 +0200},
	date-modified = {2022-10-11 16:13:31 +0200},
	doi = {https://doi.org/10.1016/0009-2614(89)85013-4},
	journal = {Chem. Phys. Lett.},
	number = {2},
	pages = {185-192},
	title = {Size-consistent Brueckner theory limited to double substitutions},
	volume = {164},
	year = {1989},
	bdsk-url-1 = {https://www.sciencedirect.com/science/article/pii/0009261489850134},
	bdsk-url-2 = {https://doi.org/10.1016/0009-2614(89)85013-4}}

@article{Musial_2003a,
	author = {Musia{\l},Monika and Kucharski,Stanis{\l}aw A. and Bartlett,Rodney J.},
	date-added = {2022-10-11 16:05:07 +0200},
	date-modified = {2022-10-11 16:05:20 +0200},
	doi = {10.1063/1.1527013},
	journal = {J. Chem. Phys.},
	number = {3},
	pages = {1128-1136},
	title = {Equation-of-motion coupled cluster method with full inclusion of the connected triple excitations for ionized states: IP-EOM-CCSDT},
	volume = {118},
	year = {2003},
	bdsk-url-1 = {https://doi.org/10.1063/1.1527013}}

@article{Musial_2003b,
	author = {Musia{\l},Monika and Bartlett,Rodney J.},
	date-added = {2022-10-11 16:00:48 +0200},
	date-modified = {2022-10-11 16:01:02 +0200},
	doi = {10.1063/1.1584657},
	journal = {J. Chem. Phys.},
	number = {4},
	pages = {1901-1908},
	title = {Equation-of-motion coupled cluster method with full inclusion of connected triple excitations for electron-attached states: EA-EOM-CCSDT},
	volume = {119},
	year = {2003},
	bdsk-url-1 = {https://doi.org/10.1063/1.1584657}}

@article{Nooijen_1995,
	author = {Nooijen,Marcel and Bartlett,Rodney J.},
	date-added = {2022-10-11 15:59:36 +0200},
	date-modified = {2022-10-11 15:59:51 +0200},
	doi = {10.1063/1.468592},
	journal = {J. Chem. Phys.},
	number = {9},
	pages = {3629-3647},
	title = {Equation of motion coupled cluster method for electron attachment},
	volume = {102},
	year = {1995},
	bdsk-url-1 = {https://doi.org/10.1063/1.468592}}

@article{Stanton_1994,
	author = {Stanton,John F. and Gauss,J{\"u}rgen},
	date-added = {2022-10-11 15:56:56 +0200},
	date-modified = {2022-10-11 15:57:11 +0200},
	doi = {10.1063/1.468022},
	journal = {J. Chem. Phys.},
	number = {10},
	pages = {8938-8944},
	title = {Analytic energy derivatives for ionized states described by the equation‐of‐motion coupled cluster method},
	volume = {101},
	year = {1994},
	bdsk-url-1 = {https://doi.org/10.1063/1.468022}}

@article{Caylak_2021,
	author = {{\c C}aylak, Onur and Baumeier, Bj{\"o}rn},
	date-added = {2022-10-11 13:29:42 +0200},
	date-modified = {2022-10-11 13:30:08 +0200},
	doi = {10.1021/acs.jctc.0c01099},
	journal = {J. Chem. Theory Comput.},
	number = {2},
	pages = {879-888},
	title = {Excited-State Geometry Optimization of Small Molecules with Many-Body Green's Functions Theory},
	volume = {17},
	year = {2021},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.0c01099}}

@article{IsmailBeigi_2003,
	author = {Ismail-Beigi, Sohrab and Louie, Steven G.},
	date-added = {2022-10-11 13:28:50 +0200},
	date-modified = {2022-10-11 13:29:10 +0200},
	doi = {10.1103/PhysRevLett.90.076401},
	issue = {7},
	journal = {Phys. Rev. Lett.},
	month = {Feb},
	numpages = {4},
	pages = {076401},
	publisher = {American Physical Society},
	title = {Excited-State Forces within a First-Principles Green's Function Formalism},
	url = {https://link.aps.org/doi/10.1103/PhysRevLett.90.076401},
	volume = {90},
	year = {2003},
	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.90.076401},
	bdsk-url-2 = {https://doi.org/10.1103/PhysRevLett.90.076401}}

@article{Knysh_2022,
	author = {Knysh,Iryna and Duchemin,Ivan and Blase,X. and Jacquemin,Denis M.},
	date-added = {2022-10-11 13:26:25 +0200},
	date-modified = {2022-10-11 13:26:41 +0200},
	doi = {10.1063/5.0121121},
	journal = {J. Chem. Phys.},
	number = {ja},
	pages = {null},
	title = {Modelling of excited state potential energy surfaces with the Bethe−Salpeter equation formalism: The 4-(dimethylamino)benzonitrile twist},
	volume = {0},
	year = {0},
	bdsk-url-1 = {https://doi.org/10.1063/5.0121121}}

@article{Loos_2022,
	author = {Loos,Pierre-Fran{\c c}ois and Romaniello,Pina},
	date-added = {2022-10-11 10:48:31 +0200},
	date-modified = {2022-10-11 10:48:31 +0200},
	doi = {10.1063/5.0088364},
	journal = {J. Chem. Phys.},
	number = {16},
	pages = {164101},
	title = {Static and dynamic Bethe--Salpeter equations in the T-matrix approximation},
	volume = {156},
	year = {2022},
	bdsk-url-1 = {https://doi.org/10.1063/5.0088364}}

@article{Chen_2017,
	abstract = { Random-phase approximation (RPA) methods are rapidly emerging as cost-effective validation tools for semilocal density functional computations. We present the theoretical background of RPA in an intuitive rather than formal fashion, focusing on the physical picture of screening and simple diagrammatic analysis. A new decomposition of the RPA correlation energy into plasmonic modes leads to an appealing visualization of electron correlation in terms of charge density fluctuations. Recent developments in the areas of beyond-RPA methods, RPA correlation potentials, and efficient algorithms for RPA energy and property calculations are reviewed. The ability of RPA to approximately capture static correlation in molecules is quantified by an analysis of RPA natural occupation numbers. We illustrate the use of RPA methods in applications to small-gap systems such as open-shell d- and f-element compounds, radicals, and weakly bound complexes, where semilocal density functional results exhibit strong functional dependence. },
	author = {Chen, Guo P. and Voora, Vamsee K. and Agee, Matthew M. and Balasubramani, Sree Ganesh and Furche, Filipp},
	date-added = {2022-10-11 09:40:36 +0200},
	date-modified = {2022-10-11 09:41:28 +0200},
	doi = {10.1146/annurev-physchem-040215-112308},
	journal = {Ann. Rev. Phys. Chem.},
	number = {1},
	pages = {421-445},
	title = {Random-Phase Approximation Methods},
	volume = {68},
	year = {2017},
	bdsk-url-1 = {https://doi.org/10.1146/annurev-physchem-040215-112308}}

@article{Nooijen_2000,
	author = {Nooijen,Marcel and Lotrich,Victor},
	date-added = {2022-10-10 16:49:19 +0200},
	date-modified = {2022-10-10 16:49:45 +0200},
	doi = {10.1063/1.481828},
	journal = {J. Chem. Phys.},
	number = {2},
	pages = {494-507},
	title = {Extended similarity transformed equation-of-motion coupled cluster theory (extended-STEOM-CC): Applications to doubly excited states and transition metal compounds},
	volume = {113},
	year = {2000},
	bdsk-url-1 = {https://doi.org/10.1063/1.481828}}

@article{Nooijen_1997c,
	author = {Nooijen,Marcel and Bartlett,Rodney J.},
	date-added = {2022-10-10 16:37:36 +0200},
	date-modified = {2022-10-10 16:38:50 +0200},
	doi = {10.1063/1.473635},
	journal = {J. Chem. Phys.},
	number = {15},
	pages = {6449-6455},
	title = {Similarity transformed equation-of-motion coupled-cluster study of ionized, electron attached, and excited states of free base porphin},
	volume = {106},
	year = {1997},
	bdsk-url-1 = {https://doi.org/10.1063/1.473635}}

@article{Nooijen_1997b,
	author = {Nooijen,Marcel and Bartlett,Rodney J.},
	date-added = {2022-10-10 16:37:17 +0200},
	date-modified = {2022-10-10 16:38:55 +0200},
	doi = {10.1063/1.474922},
	journal = {J. Chem. Phys.},
	number = {17},
	pages = {6812-6830},
	title = {Similarity transformed equation-of-motion coupled-cluster theory: Details, examples, and comparisons},
	volume = {107},
	year = {1997},
	bdsk-url-1 = {https://doi.org/10.1063/1.474922}}

@article{Nooijen_1997a,
	author = {Nooijen,Marcel and Bartlett,Rodney J.},
	date-added = {2022-10-10 16:36:53 +0200},
	date-modified = {2022-10-10 16:38:27 +0200},
	doi = {10.1063/1.474000},
	journal = {J. Chem. Phys.},
	number = {15},
	pages = {6441-6448},
	title = {A new method for excited states: Similarity transformed equation-of-motion coupled-cluster theory},
	volume = {106},
	year = {1997},
	bdsk-url-1 = {https://doi.org/10.1063/1.474000}}

@book{Shavitt_2009,
	address = {{Cambridge}},
	author = {Shavitt, Isaiah and Bartlett, Rodney J.},
	date-added = {2022-10-10 10:46:31 +0200},
	date-modified = {2022-10-10 10:46:31 +0200},
	doi = {10.1017/CBO9780511596834},
	file = {/home/antoinem/Zotero/storage/HCDGARAQ/Shavitt and Bartlett - 2009 - Many-Body Methods in Chemistry and Physics MBPT a.pdf;/home/antoinem/Zotero/storage/3B8MK5GF/D12027E4DAF75CE8214671D842C6B80C.html},
	isbn = {978-0-521-81832-2},
	publisher = {{Cambridge University Press}},
	series = {Cambridge {{Molecular Science}}},
	title = {Many-{{Body Methods}} in {{Chemistry}} and {{Physics}}: {{MBPT}} and {{Coupled}}-{{Cluster Theory}}},
	year = {2009},
	bdsk-url-1 = {https://doi.org/10.1017/CBO9780511596834}}

@article{Musial_2007,
	author = {Musia{\l}, Monika and Bartlett, Rodney J.},
	date-added = {2022-10-10 10:46:26 +0200},
	date-modified = {2022-10-10 10:46:26 +0200},
	doi = {10.1063/1.2747245},
	file = {/home/antoinem/Zotero/storage/TT5MN29Q/Musia{\l} and Bartlett - 2007 - Addition by subtraction in coupled cluster theory..pdf;/home/antoinem/Zotero/storage/R8DKBIVQ/1.html},
	journal = {J. Chem. Phys.},
	pages = {024106},
	publisher = {{American Institute of Physics}},
	title = {Addition by Subtraction in Coupled Cluster Theory. {{II}}. {{Equation}}-of-Motion Coupled Cluster Method for Excited, Ionized, and Electron-Attached States Based on the {{nCC}} Ground State Wave Function},
	volume = {127},
	year = {2007},
	bdsk-url-1 = {https://doi.org/10.1063/1.2747245}}

@article{Bartlett_2007,
	author = {Bartlett, Rodney J. and Musia{\l}, Monika},
	date-added = {2022-10-10 10:46:26 +0200},
	date-modified = {2022-10-10 10:46:26 +0200},
	doi = {10.1103/RevModPhys.79.291},
	journal = {Rev. Mod. Phys.},
	pages = {291--352},
	title = {Coupled-Cluster Theory in Quantum Chemistry},
	volume = {79},
	year = {2007},
	bdsk-url-1 = {https://doi.org/10.1103/RevModPhys.79.291}}

@incollection{Crawford_2000,
	author = {Crawford, T. Daniel and Schaefer, Henry F.},
	booktitle = {Reviews in {{Computational Chemistry}}},
	date-added = {2022-10-10 10:46:21 +0200},
	date-modified = {2022-10-10 10:46:21 +0200},
	doi = {10.1002/9780470125915.ch2},
	file = {/home/antoinem/Zotero/storage/SS7HANWJ/9780470125915.html},
	isbn = {978-0-470-12591-5},
	pages = {33--136},
	publisher = {{John Wiley \& Sons, Ltd}},
	title = {An {{Introduction}} to {{Coupled Cluster Theory}} for {{Computational Chemists}}},
	year = {2000},
	bdsk-url-1 = {https://doi.org/10.1002/9780470125915.ch2}}

@article{Paldus_1972,
	author = {Paldus, J. and \ifmmode \check{C}\else \v{C}\fi{}\'{\i}\ifmmode \check{z}\else \v{z}\fi{}ek, J. and Shavitt, I.},
	date-added = {2022-10-10 10:46:17 +0200},
	date-modified = {2022-10-10 10:46:17 +0200},
	doi = {10.1103/PhysRevA.5.50},
	issue = {1},
	journal = {Phys. Rev. A},
	month = {Jan},
	numpages = {0},
	pages = {50--67},
	publisher = {American Physical Society},
	title = {Correlation Problems in Atomic and Molecular Systems. IV. Extended Coupled-Pair Many-Electron Theory and Its Application to the B${\mathrm{H}}_{3}$ Molecule},
	url = {https://link.aps.org/doi/10.1103/PhysRevA.5.50},
	volume = {5},
	year = {1972},
	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.5.50},
	bdsk-url-2 = {https://doi.org/10.1103/PhysRevA.5.50}}

@article{Cizek_1966,
	author = {{\v C}{\'\i}{\v z}ek, Ji{\v r}{\'\i}},
	date-added = {2022-10-10 10:46:12 +0200},
	date-modified = {2022-10-10 10:46:12 +0200},
	doi = {10.1063/1.1727484},
	file = {/home/antoinem/Zotero/storage/PR39PXU8/1.html},
	journal = {J. Chem. Phys.},
	pages = {4256--4266},
	publisher = {{American Institute of Physics}},
	title = {On the {{Correlation Problem}} in {{Atomic}} and {{Molecular Systems}}. {{Calculation}} of {{Wavefunction Components}} in {{Ursell}}-{{Type Expansion Using Quantum}}-{{Field Theoretical Methods}}},
	volume = {45},
	year = {1966},
	bdsk-url-1 = {https://doi.org/10.1063/1.1727484}}

@article{Bohm_1953,
	author = {Bohm, David and Pines, David},
	date-added = {2022-10-10 10:36:26 +0200},
	date-modified = {2022-10-10 10:36:34 +0200},
	doi = {10.1103/PhysRev.92.609},
	issue = {3},
	journal = {Phys. Rev.},
	month = {Nov},
	numpages = {0},
	pages = {609--625},
	publisher = {American Physical Society},
	title = {A Collective Description of Electron Interactions: III. Coulomb Interactions in a Degenerate Electron Gas},
	url = {https://link.aps.org/doi/10.1103/PhysRev.92.609},
	volume = {92},
	year = {1953},
	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRev.92.609},
	bdsk-url-2 = {https://doi.org/10.1103/PhysRev.92.609}}

@article{Pines_1952,
	author = {Pines, David and Bohm, David},
	date-added = {2022-10-10 10:36:03 +0200},
	date-modified = {2022-10-10 10:36:11 +0200},
	doi = {10.1103/PhysRev.85.338},
	issue = {2},
	journal = {Phys. Rev.},
	month = {Jan},
	numpages = {0},
	pages = {338--353},
	publisher = {American Physical Society},
	title = {A Collective Description of Electron Interactions: II. Collective $\mathrm{vs}$ Individual Particle Aspects of the Interactions},
	url = {https://link.aps.org/doi/10.1103/PhysRev.85.338},
	volume = {85},
	year = {1952},
	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRev.85.338},
	bdsk-url-2 = {https://doi.org/10.1103/PhysRev.85.338}}

@article{Bohm_1951,
	author = {Bohm, David and Pines, David},
	date-added = {2022-10-10 10:35:34 +0200},
	date-modified = {2022-10-10 10:35:41 +0200},
	doi = {10.1103/PhysRev.82.625},
	issue = {5},
	journal = {Phys. Rev.},
	month = {Jun},
	numpages = {0},
	pages = {625--634},
	publisher = {American Physical Society},
	title = {A Collective Description of Electron Interactions. I. Magnetic Interactions},
	url = {https://link.aps.org/doi/10.1103/PhysRev.82.625},
	volume = {82},
	year = {1951},
	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRev.82.625},
	bdsk-url-2 = {https://doi.org/10.1103/PhysRev.82.625}}

@article{Rishi_2020,
	author = {Rishi,Varun and Perera,Ajith and Bartlett,Rodney J.},
	date-added = {2022-10-05 14:51:45 +0200},
	date-modified = {2022-10-05 14:52:00 +0200},
	doi = {10.1063/5.0023862},
	journal = {J. Chem. Phys.},
	number = {23},
	pages = {234101},
	title = {A route to improving RPA excitation energies through its connection to equation-of-motion coupled cluster theory},
	volume = {153},
	year = {2020},
	bdsk-url-1 = {https://doi.org/10.1063/5.0023862}}

@article{Jansen_2010,
	author = {Jansen,Georg and Liu,Ru-Fen and {\'A}ngy{\'a}n,J{\'a}nos G.},
	date-added = {2022-10-05 14:50:41 +0200},
	date-modified = {2022-10-05 14:50:56 +0200},
	doi = {10.1063/1.3481575},
	journal = {J. Chem. Phys.},
	number = {15},
	pages = {154106},
	title = {On the equivalence of ring-coupled cluster and adiabatic connection fluctuation-dissipation theorem random phase approximation correlation energy expressions},
	volume = {133},
	year = {2010},
	bdsk-url-1 = {https://doi.org/10.1063/1.3481575}}

@article{Freeman_1977,
	author = {Freeman, David L.},
	date-added = {2022-10-05 14:48:42 +0200},
	date-modified = {2022-10-05 14:49:07 +0200},
	doi = {10.1103/PhysRevB.15.5512},
	issue = {12},
	journal = {Phys. Rev. B},
	month = {Jun},
	numpages = {0},
	pages = {5512--5521},
	publisher = {American Physical Society},
	title = {Coupled-cluster expansion applied to the electron gas: Inclusion of ring and exchange effects},
	url = {https://link.aps.org/doi/10.1103/PhysRevB.15.5512},
	volume = {15},
	year = {1977},
	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.15.5512},
	bdsk-url-2 = {https://doi.org/10.1103/PhysRevB.15.5512}}

@article{Emrich_1981,
	abstract = {The expS method (coupled cluster formalism) is extended to excited states of finite and infinite systems. We obtain equations which are formally similar to the known ground-state equations of the expS theory. The method is applicable to Fermi as well as Bose systems.},
	author = {K. Emrich},
	date-added = {2022-10-05 10:57:15 +0200},
	date-modified = {2022-10-05 10:58:35 +0200},
	doi = {https://doi.org/10.1016/0375-9474(81)90179-2},
	issn = {0375-9474},
	journal = {Nuc. Phys. A},
	number = {3},
	pages = {379-396},
	title = {An extension of the coupled cluster formalism to excited states (I)},
	url = {https://www.sciencedirect.com/science/article/pii/0375947481901792},
	volume = {351},
	year = {1981},
	bdsk-url-1 = {https://www.sciencedirect.com/science/article/pii/0375947481901792},
	bdsk-url-2 = {https://doi.org/10.1016/0375-9474(81)90179-2}}

@article{Bintrim_2022,
	author = {Bintrim,Sylvia J. and Berkelbach,Timothy C.},
	date-added = {2022-10-04 16:48:32 +0200},
	date-modified = {2022-10-04 16:48:48 +0200},
	doi = {10.1063/5.0074434},
	journal = {J. Chem. Phys.},
	number = {4},
	pages = {044114},
	title = {Full-frequency dynamical Bethe--Salpeter equation without frequency and a study of double excitations},
	volume = {156},
	year = {2022},
	bdsk-url-1 = {https://doi.org/10.1063/5.0074434}}

@article{Monino_2022,
	author = {Monino,Enzo and Loos,Pierre-Fran{\c c}ois},
	date-added = {2022-10-04 14:11:52 +0200},
	date-modified = {2022-10-04 14:12:06 +0200},
	doi = {10.1063/5.0089317},
	journal = {J. Chem. Phys.},
	number = {23},
	pages = {231101},
	title = {Unphysical discontinuities, intruder states and regularization in GW methods},
	volume = {156},
	year = {2022},
	bdsk-url-1 = {https://doi.org/10.1063/5.0089317}}

@article{Berkelbach_2018,
	author = {Berkelbach,Timothy C.},
	date-added = {2022-10-04 14:10:44 +0200},
	date-modified = {2022-10-04 14:11:05 +0200},
	doi = {10.1063/1.5032314},
	journal = {J. Chem. Phys.},
	number = {4},
	pages = {041103},
	title = {Communication: Random-phase approximation excitation energies from approximate equation-of-motion coupled-cluster doubles},
	volume = {149},
	year = {2018},
	bdsk-url-1 = {https://doi.org/10.1063/1.5032314}}

@article{Scuseria_2008,
	author = {Scuseria,Gustavo E. and Henderson,Thomas M. and Sorensen,Danny C.},
	date-added = {2022-10-04 14:09:59 +0200},
	date-modified = {2022-10-04 14:10:15 +0200},
	doi = {10.1063/1.3043729},
	journal = {J. Chem. Phys.},
	number = {23},
	pages = {231101},
	title = {The ground state correlation energy of the random phase approximation from a ring coupled cluster doubles approach},
	volume = {129},
	year = {2008},
	bdsk-url-1 = {https://doi.org/10.1063/1.3043729}}

@article{Pokhilko_2021a,
	author = {Pokhilko,Pavel and Zgid,Dominika},
	date-added = {2022-04-24 15:40:03 +0200},
	date-modified = {2022-04-24 15:40:15 +0200},
	doi = {10.1063/5.0055191},
	journal = {J. Chem. Phys.},
	number = {2},
	pages = {024101},
	title = {Interpretation of multiple solutions in fully iterative GF2 and GW schemes using local analysis of two-particle density matrices},
	volume = {155},
	year = {2021},
	bdsk-url-1 = {https://doi.org/10.1063/5.0055191}}

@article{Pokhilko_2021b,
	author = {Pokhilko,Pavel and Iskakov,Sergei and Yeh,Chia-Nan and Zgid,Dominika},
	date-added = {2022-04-24 15:38:35 +0200},
	date-modified = {2022-04-24 15:39:02 +0200},
	doi = {10.1063/5.0054661},
	journal = {J. Chem. Phys.},
	number = {2},
	pages = {024119},
	title = {Evaluation of two-particle properties within finite-temperature self-consistent one-particle Green's function methods: Theory and application to GW and GF2},
	volume = {155},
	year = {2021},
	bdsk-url-1 = {https://doi.org/10.1063/5.0054661}}

@article{Pokhilko_2022,
	author = {Pokhilko,Pavel and Yeh,Chia-Nan and Zgid,Dominika},
	date-added = {2022-04-24 15:35:30 +0200},
	date-modified = {2022-04-24 15:35:48 +0200},
	doi = {10.1063/5.0082586},
	journal = {J. Chem. Phys.},
	number = {9},
	pages = {094101},
	title = {Iterative subspace algorithms for finite-temperature solution of Dyson equation},
	volume = {156},
	year = {2022},
	bdsk-url-1 = {https://doi.org/10.1063/5.0082586}}

@article{Hedin_1999,
	abstract = {The GW approximation (GWA) extends the well-known Hartree-Fock approximation (HFA) for the self-energy (exchange potential), by replacing the bare Coulomb potential v by the dynamically screened potential W, e.g. Vex = iGv is replaced by GW = iGW. Here G is the one-electron Green's function. The GWA like the HFA is self-consistent, which allows for solutions beyond perturbation theory, like say spin-density waves. In a first approximation, iGW is a sum of a statically screened exchange potential plus a Coulomb hole (equal to the electrostatic energy associated with the charge pushed away around a given electron). The Coulomb hole part is larger in magnitude, but the two parts give comparable contributions to the dispersion of the quasi-particle energy. The GWA can be said to describe an electronic polaron (an electron surrounded by an electronic polarization cloud), which has great similarities to the ordinary polaron (an electron surrounded by a cloud of phonons). The dynamical screening adds new crucial features beyond the HFA. With the GWA not only bandstructures but also spectral functions can be calculated, as well as charge densities, momentum distributions, and total energies. We will discuss the ideas behind the GWA, and generalizations which are necessary to improve on the rather poor GWA satellite structures in the spectral functions. We will further extend the GWA approach to fully describe spectroscopies like photoemission, x-ray absorption, and electron scattering. Finally we will comment on the relation between the GWA and theories for strongly correlated electronic systems. In collecting the material for this review, a number of new results and perspectives became apparent, which have not been published elsewhere.},
	author = {Lars Hedin},
	date-added = {2022-04-21 13:21:07 +0200},
	date-modified = {2023-03-10 13:53:56 +0100},
	doi = {10.1088/0953-8984/11/42/201},
	journal = {J. Phys. Condens. Matter},
	number = {42},
	pages = {R489--R528},
	title = {On correlation effects in electron spectroscopies and the {{GW}} approximation},
	volume = {11},
	year = 1999,
	bdsk-url-1 = {https://doi.org/10.1088/0953-8984/11/42/201}}

@article{Marie_2021,
	abstract = {We explore the non-Hermitian extension of quantum chemistry in the complex plane and its link with perturbation theory. We observe that the physics of a quantum system is intimately connected to the position of complex-valued energy singularities, known as exceptional points. After presenting the fundamental concepts of non-Hermitian quantum chemistry in the complex plane, including the mean-field Hartree--Fock approximation and Rayleigh--Schr{\"o}dinger perturbation theory, we provide a historical overview of the various research activities that have been performed on the physics of singularities. In particular, we highlight seminal work on the convergence behaviour of perturbative series obtained within M{\o}ller--Plesset perturbation theory, and its links with quantum phase transitions. We also discuss several resummation techniques (such as Pad{\'e} and quadratic approximants) that can improve the overall accuracy of the M{\o}ller--Plesset perturbative series in both convergent and divergent cases. Each of these points is illustrated using the Hubbard dimer at half filling, which proves to be a versatile model for understanding the subtlety of analytically-continued perturbation theory in the complex plane.},
	author = {Antoine Marie and Hugh G A Burton and Pierre-Fran{\c{c}}ois Loos},
	date-added = {2022-02-24 14:47:18 +0100},
	date-modified = {2022-02-24 14:47:49 +0100},
	doi = {10.1088/1361-648x/abe795},
	journal = {J. Phys. Condens. Matter},
	number = {28},
	pages = {283001},
	title = {Perturbation theory in the complex plane: exceptional points and where to find them},
	volume = {33},
	year = 2021,
	bdsk-url-1 = {https://doi.org/10.1088/1361-648x/abe795}}

@article{Rostam_2017,
	author = {Rostam M. Razban and David St{\"u}ck and Martin Head-Gordon},
	date-added = {2022-02-24 14:23:14 +0100},
	date-modified = {2022-02-24 14:33:43 +0100},
	doi = {10.1080/00268976.2017.1284355},
	journal = {Mol. Phys.},
	number = {17-18},
	pages = {2102-2109},
	title = {Addressing first derivative discontinuities in orbital-optimised opposite-spin scaled second-order perturbation theory with regularisation},
	volume = {115},
	year = {2017},
	bdsk-url-1 = {https://doi.org/10.1080/00268976.2017.1284355}}

@article{Stuck_2013,
	author = {St{\"u}ck,David and Head-Gordon,Martin},
	date-added = {2022-02-24 14:22:26 +0100},
	date-modified = {2022-02-24 14:22:42 +0100},
	doi = {10.1063/1.4851816},
	journal = {J. Chem. Phys.},
	number = {24},
	pages = {244109},
	title = {Regularized orbital-optimized second-order perturbation theory},
	volume = {139},
	year = {2013},
	bdsk-url-1 = {https://doi.org/10.1063/1.4851816}}

@article{Backhouse_2020b,
	author = {Backhouse, Oliver J. and Booth, George H.},
	date-added = {2022-02-22 13:31:29 +0100},
	date-modified = {2022-02-22 13:32:27 +0100},
	doi = {10.1021/acs.jctc.0c00701},
	journal = {J. Chem. Theory Comput.},
	number = {10},
	pages = {6294-6304},
	title = {Efficient Excitations and Spectra within a Perturbative Renormalization Approach},
	volume = {16},
	year = {2020},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.0c00701}}

@article{Backhouse_2020a,
	author = {Backhouse, Oliver J. and Nusspickel, Max and Booth, George H.},
	date-added = {2022-02-22 13:31:26 +0100},
	date-modified = {2022-02-22 13:32:17 +0100},
	doi = {10.1021/acs.jctc.9b01182},
	journal = {J. Chem. Theory Comput.},
	number = {2},
	pages = {1090-1104},
	title = {Wave Function Perspective and Efficient Truncation of Renormalized Second-Order Perturbation Theory},
	volume = {16},
	year = {2020},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.9b01182}}

@article{Backhouse_2021,
	author = {Backhouse, Oliver J. and Santana-Bonilla, Alejandro and Booth, George H.},
	date-added = {2022-02-22 13:31:19 +0100},
	date-modified = {2022-02-22 13:32:57 +0100},
	doi = {10.1021/acs.jpclett.1c02383},
	journal = {J. Phys. Chem. Lett.},
	number = {31},
	pages = {7650-7658},
	title = {Scalable and Predictive Spectra of Correlated Molecules with Moment Truncated Iterated Perturbation Theory},
	volume = {12},
	year = {2021},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jpclett.1c02383}}

@article{Shee_2021,
	author = {Shee, James and Loipersberger, Matthias and Rettig, Adam and Lee, Joonho and Head-Gordon, Martin},
	date-added = {2022-02-21 21:37:57 +0100},
	date-modified = {2022-02-21 21:38:20 +0100},
	doi = {10.1021/acs.jpclett.1c03468},
	journal = {J. Phys. Chem. Lett.},
	number = {50},
	pages = {12084-12097},
	title = {Regularized Second-Order M{\o}ller--Plesset Theory: A More Accurate Alternative to Conventional MP2 for Noncovalent Interactions and Transition Metal Thermochemistry for the Same Computational Cost},
	volume = {12},
	year = {2021},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jpclett.1c03468}}

@article{Forster_2021,
	abstract = {Low-order scaling GW implementations for molecules are usually restricted to approximations with diagonal self-energy. Here, we present an all-electron implementation of quasiparticle self-consistent GW for molecular systems. We use an efficient algorithm for the evaluation of the self-energy in imaginary time, from which a static non-local exchange-correlation potential is calculated via analytical continuation. By using a direct inversion of iterative subspace method, fast and stable convergence is achieved for almost all molecules in the GW100 database. Exceptions are systems which are associated with a breakdown of the single quasiparticle picture in the valence region. The implementation is proven to be starting point independent and good agreement of QP energies with other codes is observed. We demonstrate the computational efficiency of the new implementation by calculating the quasiparticle spectrum of a DNA oligomer with 1,220 electrons using a basis of 6,300 atomic orbitals in less than 4 days on a single compute node with 16 cores. We use then our implementation to study the dependence of quasiparticle energies of DNA oligomers consisting of adenine-thymine pairs on the oligomer size. The first ionization potential in vacuum decreases by nearly 1 electron volt and the electron affinity increases by 0.4 eV going from the smallest to the largest considered oligomer. This shows that the DNA environment stabilizes the hole/electron resulting from photoexcitation/photoattachment. Upon inclusion of the aqueous environment via a polarizable continuum model, the differences between the ionization potentials reduce to 130 meV, demonstrating that the solvent effectively compensates for the stabilizing effect of the DNA environment. The electron affinities of the different oligomers are almost identical in the aqueous environment.},
	author = {F{\"o}rster, Arno and Visscher, Lucas},
	date-added = {2022-02-21 21:12:20 +0100},
	date-modified = {2022-02-22 14:37:55 +0100},
	doi = {10.3389/fchem.2021.736591},
	journal = {Front. Chem.},
	pages = {736591},
	title = {Low-Order Scaling Quasiparticle Self-Consistent GW for Molecules},
	volume = {9},
	year = {2021},
	bdsk-url-1 = {https://www.frontiersin.org/article/10.3389/fchem.2021.736591},
	bdsk-url-2 = {https://doi.org/10.3389/fchem.2021.736591}}

@misc{Riva_2022,
	archiveprefix = {arXiv},
	author = {Gabriele Riva and Timoth{\'e}e Audinet and Matthieu Vladaj and Pina Romaniello and J. Arjan Berger},
	date-added = {2022-02-21 15:51:38 +0100},
	date-modified = {2022-02-21 15:51:44 +0100},
	eprint = {2110.05623},
	primaryclass = {cond-mat.str-el},
	title = {Photoemission spectral functions from the three-body Green's function},
	year = {2022}}

@article{Wegner_1994,
	author = {Franz Wegner},
	date-added = {2022-02-21 15:45:42 +0100},
	date-modified = {2022-02-21 15:47:47 +0100},
	doi = {10.1002/andp.19945060203},
	journal = {Ann. Phys. Leipzig},
	pages = {77},
	title = {Flow-equations for Hamiltonians},
	volume = {3},
	year = {1994},
	bdsk-url-1 = {https://doi.org/10.1002/andp.19945060203}}

@article{Glazek_1993,
	author = {G\l{}azek, Stanis\l{}aw D. and Wilson, Kenneth G.},
	doi = {10.1103/PhysRevD.48.5863},
	issue = {12},
	journal = {Phys. Rev. D},
	month = {Dec},
	numpages = {0},
	pages = {5863--5872},
	publisher = {American Physical Society},
	title = {Renormalization of Hamiltonians},
	url = {https://link.aps.org/doi/10.1103/PhysRevD.48.5863},
	volume = {48},
	year = {1993},
	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevD.48.5863},
	bdsk-url-2 = {https://doi.org/10.1103/PhysRevD.48.5863}}

@article{Glazek_1994,
	author = {Glazek, Stanislaw D. and Wilson, Kenneth G.},
	date-added = {2022-02-21 15:44:27 +0100},
	date-modified = {2022-02-21 15:44:35 +0100},
	doi = {10.1103/PhysRevD.49.4214},
	issue = {8},
	journal = {Phys. Rev. D},
	month = {Apr},
	numpages = {0},
	pages = {4214--4218},
	publisher = {American Physical Society},
	title = {Perturbative renormalization group for Hamiltonians},
	url = {https://link.aps.org/doi/10.1103/PhysRevD.49.4214},
	volume = {49},
	year = {1994},
	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevD.49.4214},
	bdsk-url-2 = {https://doi.org/10.1103/PhysRevD.49.4214}}

@book{Kehrein_2006,
	doi = {10.1007/3-540-34068-8},
	isbn = {978-3-540-34067-6},
	series = {Springer {{Tracts}} in {{Modern Physics}}},
	title = {The {{Flow Equation Approach}} to {{Many-Particle Systems}}},
	volume = {217},
	year = {2006},
	bdsk-url-1 = {https://doi.org/10.1007/3-540-34068-8}}

@article{Bogner_2007,
	author = {Bogner, S. K. and Furnstahl, R. J. and Perry, R. J.},
	doi = {10.1103/PhysRevC.75.061001},
	journal = {Phys. Rev. C},
	number = {6},
	pages = {061001},
	title = {Similarity Renormalization Group for Nucleon-Nucleon Interactions},
	volume = {75},
	year = {2007},
	bdsk-url-1 = {https://doi.org/10.1103/PhysRevC.75.061001}}

@article{Hergert_2013,
	author = {Hergert, H. and Bogner, S. K. and Binder, S. and Calci, A. and Langhammer, J. and Roth, R. and Schwenk, A.},
	doi = {10.1103/PhysRevC.87.034307},
	journal = {Phys. Rev. C},
	number = {3},
	pages = {034307},
	title = {In-Medium Similarity Renormalization Group with Chiral Two- plus Three-Nucleon Interactions},
	volume = {87},
	year = {2013},
	bdsk-url-1 = {https://doi.org/10.1103/PhysRevC.87.034307}}

@article{Hergert_2016,
	author = {Hergert, H.},
	doi = {10.1088/1402-4896/92/2/023002},
	issn = {1402-4896},
	journal = {Phys. Scr.},
	number = {2},
	pages = {023002},
	title = {In-Medium Similarity Renormalization Group for Closed and Open-Shell Nuclei},
	volume = {92},
	year = {2016},
	bdsk-url-1 = {https://doi.org/10.1088/1402-4896/92/2/023002}}

@article{Tsukiyama_2011,
	author = {Tsukiyama, K. and Bogner, S. K. and Schwenk, A.},
	doi = {10.1103/PhysRevLett.106.222502},
	journal = {Phys. Rev. Lett.},
	number = {22},
	pages = {222502},
	title = {In-{{Medium Similarity Renormalization Group For Nuclei}}},
	volume = {106},
	year = {2011},
	bdsk-url-1 = {https://doi.org/10.1103/PhysRevLett.106.222502}}

@article{Tsukiyama_2012,
	author = {Tsukiyama, K. and Bogner, S. K. and Schwenk, A.},
	doi = {10.1103/PhysRevC.85.061304},
	journal = {Phys. Rev. C},
	number = {6},
	pages = {061304},
	title = {In-Medium Similarity Renormalization Group for Open-Shell Nuclei},
	volume = {85},
	year = {2012},
	bdsk-url-1 = {https://doi.org/10.1103/PhysRevC.85.061304}}

@article{White_2002,
	author = {White,Steven R.},
	date-added = {2022-02-21 15:42:00 +0100},
	date-modified = {2022-02-21 15:42:14 +0100},
	doi = {10.1063/1.1508370},
	journal = {J. Chem. Phys.},
	number = {16},
	pages = {7472-7482},
	title = {Numerical canonical transformation approach to quantum many-body problems},
	volume = {117},
	year = {2002},
	bdsk-url-1 = {https://doi.org/10.1063/1.1508370}}

@article{ChenyangLi_2015,
	author = {Li, Chenyang and Evangelista, Francesco A.},
	date-modified = {2023-01-20 09:22:43 +0100},
	doi = {10.1021/acs.jctc.5b00134},
	issn = {1549-9618},
	journal = {J. Chem. Theory Comput.},
	number = {5},
	pages = {2097--2108},
	title = {Multireference {{Driven Similarity Renormalization Group}}: {{A Second-Order Perturbative Analysis}}},
	volume = {11},
	year = {2015},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.5b00134}}

@article{ChenyangLi_2016,
	author = {Li, Chenyang and Evangelista, Francesco A.},
	date-modified = {2023-01-20 09:20:09 +0100},
	doi = {10.1063/1.4947218},
	issn = {0021-9606},
	journal = {J. Chem. Phys.},
	number = {16},
	pages = {164114},
	title = {Towards Numerically Robust Multireference Theories: {{The}} Driven Similarity Renormalization Group Truncated to One- and Two-Body Operators},
	volume = {144},
	year = {2016},
	bdsk-url-1 = {https://doi.org/10.1063/1.4947218}}

@article{ChenyangLi_2017,
	author = {Li, Chenyang and Evangelista, Francesco A.},
	date-modified = {2023-01-20 09:21:30 +0100},
	doi = {10.1063/1.4979016},
	issn = {0021-9606},
	journal = {J. Chem. Phys.},
	number = {12},
	pages = {124132},
	title = {Driven Similarity Renormalization Group: {{Third-order}} Multireference Perturbation Theory},
	volume = {146},
	year = {2017},
	bdsk-url-1 = {https://doi.org/10.1063/1.4979016}}

@article{ChenyangLi_2018,
	author = {Li, Chenyang and Evangelista, Francesco A.},
	date-modified = {2023-01-20 09:22:23 +0100},
	doi = {10.1063/1.5019793},
	issn = {0021-9606},
	journal = {J. Chem. Phys.},
	number = {12},
	pages = {124106},
	title = {Driven Similarity Renormalization Group for Excited States: {{A}} State-Averaged Perturbation Theory},
	volume = {148},
	year = {2018},
	bdsk-url-1 = {https://doi.org/10.1063/1.5019793}}

@article{ChenyangLi_2019a,
	author = {Li, Chenyang and Evangelista, Francesco A.},
	date-added = {2022-02-21 14:27:55 +0100},
	date-modified = {2023-01-20 09:23:34 +0100},
	doi = {10.1146/annurev-physchem-042018-052416},
	journal = {Annu. Rev. Phys. Chem.},
	number = {1},
	pages = {245-273},
	title = {Multireference Theories of Electron Correlation Based on the Driven Similarity Renormalization Group},
	volume = {70},
	year = {2019},
	bdsk-url-1 = {https://doi.org/10.1146/annurev-physchem-042018-052416}}

@article{Roos_1995a,
	author = {Roos, Bj{\"o}rn O. and Andersson, Kerstin},
	date-modified = {2023-01-20 09:54:01 +0100},
	doi = {10.1016/0009-2614(95)01010-7},
	issn = {0009-2614},
	journal = {Chemical Physics Letters},
	number = {2},
	pages = {215--223},
	title = {Multiconfigurational Perturbation Theory with Level Shift \textemdash{} the {{Cr2}} Potential Revisited},
	volume = {245},
	year = {1995},
	bdsk-url-1 = {https://doi.org/10.1016/0009-2614(95)01010-7}}

@article{Olsen_2000,
	author = {Olsen, Jeppe and J{\o}rgensen, Poul and Helgaker, Trygve and Christiansen, Ove},
	doi = {10.1063/1.481611},
	issn = {0021-9606},
	journal = {J. Chem. Phys.},
	number = {22},
	pages = {9736--9748},
	title = {Divergence in {{M\o ller}}\textendash{{Plesset}} Theory: {{A}} Simple Explanation Based on a Two-State Model},
	volume = {112},
	year = {2000},
	bdsk-url-1 = {https://doi.org/10.1063/1.481611}}

@article{Choe_2001,
	author = {Choe, Yoong-Kee and Witek, Henryk A. and Finley, James P. and Hirao, Kimihiko},
	copyright = {\textcopyright{} 2001 American Institute of Physics.},
	doi = {10.1063/1.1345510},
	issn = {0021-9606},
	journal = {J. Chem. Phys.},
	number = {9},
	pages = {3913},
	title = {Identifying and Removing Intruder States in Multireference {{Mo}}/Ller\textendash{{Plesset}} Perturbation Theory},
	volume = {114},
	year = {2001},
	bdsk-url-1 = {https://doi.org/10.1063/1.1345510}}

@article{Battaglia_2022,
	author = {Battaglia, Stefano and Frans{\'e}n, Lina and Fdez. Galv{\'a}n, Ignacio and Lindh, Roland},
	doi = {10.1021/acs.jctc.2c00368},
	issn = {1549-9618},
	journal = {J. Chem. Theory Comput.},
	number = {8},
	pages = {4814--4825},
	title = {Regularized {{CASPT2}}: An {{Intruder-State-Free Approach}}},
	volume = {18},
	year = {2022},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.2c00368}}

@article{Golze_2018,
	author = {Golze, Dorothea and Wilhelm, Jan and van Setten, Michiel J. and Rinke, Patrick},
	date-added = {2022-02-21 11:30:10 +0100},
	date-modified = {2022-02-21 11:30:30 +0100},
	doi = {10.1021/acs.jctc.8b00458},
	journal = {J. Chem. Theory Comput.},
	number = {9},
	pages = {4856-4869},
	title = {Core-Level Binding Energies from GW: An Efficient Full-Frequency Approach within a Localized Basis},
	volume = {14},
	year = {2018},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.8b00458}}

@article{Golze_2020,
	author = {Golze, Dorothea and Keller, Levi and Rinke, Patrick},
	date-added = {2022-02-21 11:29:21 +0100},
	date-modified = {2022-02-21 11:29:40 +0100},
	doi = {10.1021/acs.jpclett.9b03423},
	journal = {J. Phys. Chem. Lett.},
	number = {5},
	pages = {1840-1847},
	title = {Accurate Absolute and Relative Core-Level Binding Energies from GW},
	volume = {11},
	year = {2020},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jpclett.9b03423}}

@article{Bruneval_2006,
	author = {Bruneval, Fabien and Vast, Nathalie and Reining, Lucia},
	date-added = {2022-02-19 13:51:49 +0100},
	date-modified = {2022-02-19 13:51:49 +0100},
	doi = {10.1103/PhysRevB.74.045102},
	issue = {4},
	journal = {Phys. Rev. B},
	month = {Jul},
	numpages = {15},
	pages = {045102},
	publisher = {American Physical Society},
	title = {Effect of self-consistency on quasiparticles in solids},
	url = {https://link.aps.org/doi/10.1103/PhysRevB.74.045102},
	volume = {74},
	year = {2006},
	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.74.045102},
	bdsk-url-2 = {https://doi.org/10.1103/PhysRevB.74.045102}}

@article{Blase_2016,
	author = {Blase, Xavier and Boulanger, Paul and Bruneval, Fabien and Fernandez-Serra, Marivi and Duchemin, Ivan},
	date-added = {2022-02-19 13:51:38 +0100},
	date-modified = {2022-02-19 13:51:38 +0100},
	doi = {10.1063/1.4940139},
	file = {/Users/loos/Zotero/storage/LWI3LN6F/Blase_2016.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = jan,
	number = {3},
	pages = {034109},
	title = {{{{\emph{GW}}}} and {{Bethe}}-{{Salpeter}} Study of Small Water Clusters},
	volume = {144},
	year = {2016},
	bdsk-url-1 = {https://dx.doi.org/10.1063/1.4940139}}

@article{Evangelista_2014b,
	author = {Evangelista,Francesco A.},
	date-added = {2022-02-18 11:16:04 +0100},
	date-modified = {2022-02-18 11:16:24 +0100},
	doi = {10.1063/1.4890660},
	journal = {J. Chem. Phys.},
	number = {5},
	pages = {054109},
	title = {A driven similarity renormalization group approach to quantum many-body problems},
	volume = {141},
	year = {2014},
	bdsk-url-1 = {https://doi.org/10.1063/1.4890660}}

@article{DiSabatino_2021,
	abstract = {Using the simple (symmetric) Hubbard dimer, we analyze some important features of the GW approximation. We show that the problem of the existence of multiple quasiparticle solutions in the (perturbative) one-shot GW method and its partially self-consistent version is solved by full self-consistency. We also analyze the neutral excitation spectrum using the Bethe-Salpeter equation (BSE) formalism within the standard GW approximation and find, in particular, that 1) some neutral excitation energies become complex when the electron-electron interaction U increases, which can be traced back to the approximate nature of the GW quasiparticle energies; 2) the BSE formalism yields accurate correlation energies over a wide range of U when the trace (or plasmon) formula is employed; 3) the trace formula is sensitive to the occurrence of complex excitation energies (especially singlet), while the expression obtained from the adiabatic-connection fluctuation-dissipation theorem (ACFDT) is more stable (yet less accurate); 4) the trace formula has the correct behavior for weak (i.e., small U) interaction, unlike the ACFDT expression.},
	author = {Di Sabatino, S. and Loos, P.-F. and Romaniello, P.},
	date-added = {2022-02-15 09:53:24 +0100},
	date-modified = {2022-02-15 09:54:07 +0100},
	doi = {10.3389/fchem.2021.751054},
	journal = {Front. Chem.},
	pages = {751054},
	title = {Scrutinizing GW-Based Methods Using the Hubbard Dimer},
	volume = {9},
	year = {2021},
	bdsk-url-1 = {https://www.frontiersin.org/article/10.3389/fchem.2021.751054},
	bdsk-url-2 = {https://doi.org/10.3389/fchem.2021.751054}}

@article{Bannwarth_2020,
	author = {Bannwarth,Christoph and Yu,Jimmy K. and Hohenstein,Edward G. and Mart{\'\i}nez,Todd J.},
	date-added = {2022-02-14 14:04:04 +0100},
	date-modified = {2022-02-14 14:04:20 +0100},
	doi = {10.1063/5.0003985},
	journal = {J. Chem. Phys.},
	number = {2},
	pages = {024110},
	title = {Hole--hole Tamm--Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlation},
	volume = {153},
	year = {2020},
	bdsk-url-1 = {https://doi.org/10.1063/5.0003985}}

@article{Shenvi_2014,
	author = {Shenvi,Neil and van Aggelen,Helen and Yang,Yang and Yang,Weitao},
	date-added = {2022-02-14 14:01:54 +0100},
	date-modified = {2022-02-14 14:02:12 +0100},
	doi = {10.1063/1.4886584},
	journal = {J. Chem. Phys},
	number = {2},
	pages = {024119},
	title = {Tensor hypercontracted ppRPA: Reducing the cost of the particle-particle random phase approximation from O(r 6) to O(r 4)},
	volume = {141},
	year = {2014},
	bdsk-url-1 = {https://doi.org/10.1063/1.4886584}}

@article{Bene_1971,
	author = {Bene,Janet E. Del and Ditchfield,R. and Pople,J. A.},
	date-added = {2022-02-12 16:38:31 +0100},
	date-modified = {2022-02-12 16:38:45 +0100},
	doi = {10.1063/1.1676398},
	journal = {J. Chem. Phys.},
	number = {5},
	pages = {2236-2241},
	title = {Self‐Consistent Molecular Orbital Methods. X. Molecular Orbital Studies of Excited States with Minimal and Extended Basis Sets},
	volume = {55},
	year = {1971},
	bdsk-url-1 = {https://doi.org/10.1063/1.1676398}}

@article{Veril_2021,
	abstract = {Abstract We describe our efforts of the past few years to create a large set of more than 500 highly accurate vertical excitation energies of various natures (π → π*, n → π*, double excitation, Rydberg, singlet, doublet, triplet, etc.) in small- and medium-sized molecules. These values have been obtained using an incremental strategy which consists in combining high-order coupled cluster and selected configuration interaction calculations using increasingly large diffuse basis sets in order to reach high accuracy. One of the key aspects of the so-called QUEST database of vertical excitations is that it does not rely on any experimental values, avoiding potential biases inherently linked to experiments and facilitating theoretical cross comparisons. Following this composite protocol, we have been able to produce theoretical best estimates (TBEs) with the aug-cc-pVTZ basis set for each of these transitions, as well as basis set corrected TBEs (i.e., near the complete basis set limit) for some of them. The TBEs/aug-cc-pVTZ have been employed to benchmark a large number of (lower-order) wave function methods such as CIS(D), ADC(2), CC2, STEOM-CCSD, CCSD, CCSDR(3), CCSDT-3, ADC(3), CC3, NEVPT2, and so on (including spin-scaled variants). In order to gather the huge amount of data produced during the QUEST project, we have created a website (https://lcpq.github.io/QUESTDB\_website) where one can easily test and compare the accuracy of a given method with respect to various variables such as the molecule size or its family, the nature of the excited states, the type of basis set, and so on. We hope that the present review will provide a useful summary of our effort so far and foster new developments around excited-state methods. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods},
	author = {V{\'e}ril, Micka{\"e}l and Scemama, Anthony and Caffarel, Michel and Lipparini, Filippo and Boggio-Pasqua, Martial and Jacquemin, Denis and Loos, Pierre-Fran{\c c}ois},
	date-added = {2022-02-10 15:54:20 +0100},
	date-modified = {2022-02-10 15:54:43 +0100},
	doi = {https://doi.org/10.1002/wcms.1517},
	journal = {WIREs Comput. Mol. Sci.},
	pages = {e1517},
	title = {QUESTDB: A database of highly accurate excitation energies for the electronic structure community},
	volume = {11},
	bdsk-url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.1517},
	bdsk-url-2 = {https://doi.org/10.1002/wcms.1517}}

@article{Duchemin_2021,
	author = {Duchemin, Ivan and Blase, Xavier},
	date-added = {2022-02-09 11:20:26 +0100},
	date-modified = {2022-02-09 11:20:41 +0100},
	doi = {10.1021/acs.jctc.1c00101},
	journal = {J. Chem. Theory Comput.},
	number = {4},
	pages = {2383-2393},
	title = {Cubic-Scaling All-Electron GW Calculations with a Separable Density-Fitting Space--Time Approach},
	volume = {17},
	year = {2021},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.1c00101}}

@article{Davidson_1975,
	author = {E. R. Davidson},
	date-added = {2022-02-09 11:13:35 +0100},
	date-modified = {2022-02-09 11:13:35 +0100},
	doi = {10.1016/0021-9991(75)90065-0},
	journal = {J. Comput. Phys.},
	pages = {87--94},
	title = {The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices},
	volume = {17},
	year = {1975},
	bdsk-url-1 = {https://doi.org/10.1016/0021-9991(75)90065-0}}

@article{Bruneval_2021,
	abstract = {We use the GW100 benchmark set to systematically judge the quality of several perturbation theories against high-level quantum chemistry methods. First of all, we revisit the reference CCSD(T) ionization potentials for this popular benchmark set and establish a revised set of CCSD(T) results. Then, for all of these 100 molecules, we calculate the HOMO energy within second and third-order perturbation theory (PT2 and PT3), and, GW as post-Hartree-Fock methods. We found GW to be the most accurate of these three approximations for the ionization potential, by far. Going beyond GW by adding more diagrams is a tedious and dangerous activity: We tried to complement GW with second-order exchange (SOX), with second-order screened exchange (SOSEX), with interacting electron-hole pairs (W<sub>TDHF</sub>), and with a GW density-matrix (γ<sup>GW</sup>). Only the γ<sup>GW</sup> result has a positive impact. Finally using an improved hybrid functional for the non-interacting Green's function, considering it as a cheap way to approximate self-consistency, the accuracy of the simplest GW approximation improves even more. We conclude that GW is a miracle: Its subtle balance makes GW both accurate and fast.},
	author = {Bruneval, Fabien and Dattani, Nike and van Setten, Michiel J.},
	date-added = {2022-01-26 15:11:16 +0100},
	date-modified = {2022-02-22 14:38:24 +0100},
	doi = {10.3389/fchem.2021.749779},
	journal = {Front. Chem.},
	pages = {749779},
	title = {The GW Miracle in Many-Body Perturbation Theory for the Ionization Potential of Molecules},
	volume = {9},
	year = {2021},
	bdsk-url-1 = {https://www.frontiersin.org/article/10.3389/fchem.2021.749779},
	bdsk-url-2 = {https://doi.org/10.3389/fchem.2021.749779}}

@article{vanAggelen_2014,
	author = {van Aggelen,Helen and Yang,Yang and Yang,Weitao},
	date-added = {2021-11-04 09:35:22 +0100},
	date-modified = {2021-11-04 09:35:40 +0100},
	doi = {10.1063/1.4865816},
	journal = {J. Chem. Phys.},
	number = {18},
	pages = {18A511},
	title = {Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random phase approximation},
	volume = {140},
	year = {2014},
	bdsk-url-1 = {https://doi.org/10.1063/1.4865816}}

@article{Bintrim_2021,
	author = {Bintrim,Sylvia J. and Berkelbach,Timothy C.},
	date-added = {2021-11-03 22:50:51 +0100},
	date-modified = {2022-10-04 16:48:56 +0200},
	doi = {10.1063/5.0035141},
	journal = {J. Chem. Phys.},
	number = {4},
	pages = {041101},
	title = {Full-frequency GW without frequency},
	volume = {154},
	year = {2021},
	bdsk-url-1 = {https://doi.org/10.1063/5.0035141}}

@article{Loos_2021,
	author = {Loos, Pierre-Fran{\c c}ois and Comin, Massimiliano and Blase, Xavier and Jacquemin, Denis},
	date-added = {2021-11-03 16:57:23 +0100},
	date-modified = {2021-11-03 16:57:41 +0100},
	doi = {10.1021/acs.jctc.1c00226},
	journal = {J. Chem. Theory Comput.},
	number = {6},
	pages = {3666-3686},
	title = {Reference Energies for Intramolecular Charge-Transfer Excitations},
	volume = {17},
	year = {2021},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.1c00226}}

@article{Shepherd_2014,
	author = {Shepherd, James J. and Henderson, Thomas M. and Scuseria, Gustavo E.},
	date-added = {2021-11-03 16:10:31 +0100},
	date-modified = {2021-11-03 16:10:38 +0100},
	doi = {10.1103/PhysRevLett.112.133002},
	issue = {13},
	journal = {Phys. Rev. Lett.},
	month = {Apr},
	numpages = {5},
	pages = {133002},
	publisher = {American Physical Society},
	title = {Range-Separated Brueckner Coupled Cluster Doubles Theory},
	url = {https://link.aps.org/doi/10.1103/PhysRevLett.112.133002},
	volume = {112},
	year = {2014},
	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.112.133002},
	bdsk-url-2 = {https://doi.org/10.1103/PhysRevLett.112.133002}}

@article{Gukelberger_2015,
	author = {Gukelberger, Jan and Huang, Li and Werner, Philipp},
	date-added = {2021-11-03 15:21:15 +0100},
	date-modified = {2021-11-03 15:21:32 +0100},
	doi = {10.1103/PhysRevB.91.235114},
	issue = {23},
	journal = {Phys. Rev. B},
	month = {Jun},
	numpages = {13},
	pages = {235114},
	title = {On the dangers of partial diagrammatic summations: Benchmarks for the two-dimensional Hubbard model in the weak-coupling regime},
	volume = {91},
	year = {2015},
	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.91.235114},
	bdsk-url-2 = {https://doi.org/10.1103/PhysRevB.91.235114}}

@article{vonFriesen_2010,
	author = {Puig von Friesen, Marc and Verdozzi, C. and Almbladh, C.-O.},
	date-added = {2021-11-03 15:20:12 +0100},
	date-modified = {2021-11-03 15:20:21 +0100},
	doi = {10.1103/PhysRevB.82.155108},
	issue = {15},
	journal = {Phys. Rev. B},
	month = {Oct},
	numpages = {19},
	pages = {155108},
	publisher = {American Physical Society},
	title = {Kadanoff-Baym dynamics of Hubbard clusters: Performance of many-body schemes, correlation-induced damping and multiple steady and quasi-steady states},
	url = {https://link.aps.org/doi/10.1103/PhysRevB.82.155108},
	volume = {82},
	year = {2010},
	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.82.155108},
	bdsk-url-2 = {https://doi.org/10.1103/PhysRevB.82.155108}}

@article{Bickers_1991,
	author = {Bickers, N. E. and White, S. R.},
	date-added = {2021-11-03 15:18:26 +0100},
	date-modified = {2021-11-03 15:18:38 +0100},
	doi = {10.1103/PhysRevB.43.8044},
	issue = {10},
	journal = {Phys. Rev. B},
	month = {Apr},
	numpages = {0},
	pages = {8044--8064},
	publisher = {American Physical Society},
	title = {Conserving approximations for strongly fluctuating electron systems. II. Numerical results and parquet extension},
	url = {https://link.aps.org/doi/10.1103/PhysRevB.43.8044},
	volume = {43},
	year = {1991},
	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.43.8044},
	bdsk-url-2 = {https://doi.org/10.1103/PhysRevB.43.8044}}

@article{Danielewicz_1984b,
	abstract = {In the high-energy (Elab≥200 MeV/nucl) heavy ion-collisions, the quantum uncertainty of nucleon energies, given by the collision frequency, is of the order of (50--100) MeV. At hundreds MeV/nucl beam energies, the uncertainty is comparable with nucleon energies in the equal ion-velocity frame, indicating a quantum character of the dynamics. The quantum dynamics of a collision process is examined using nonequilibrium Green's function methods. Numerical calculations of collisions in an interpenetrating nuclear matter model, at the energy Elab=400 MeV/nucl, are performed. Comparison of the quantum dynamics, with the classical Markovian dynamics from the Boltzmann equation, reveals effects of the ill-defined nucleon energies in the nucleon momentum distribution. It is shown that the quantum dynamics proceeds twice as slow as Boltzmann dynamics, but the off-shell kinematics compensates for this somewhat.},
	author = {P Danielewicz},
	date-added = {2021-11-03 15:16:25 +0100},
	date-modified = {2021-11-03 15:23:49 +0100},
	doi = {https://doi.org/10.1016/0003-4916(84)90093-9},
	issn = {0003-4916},
	journal = {Ann. Phys.},
	number = {2},
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@article{Bethe_1957,
	abstract = {Using Brueckner's method for the treatment of complex nuclei, the effect of an infinite repulsive core in the interaction between nucleons is studied. The Pauli principle is taken into account from the beginning. A spatial wave function for two nucleons is defined, and an integro-differential equation for this function is derived. Owing to the Pauli principle, the wave function contains no outgoing spherical waves. A solution is given for the case when only a repulsive core potential acts. The effective-mass approximation is investigated for virtual states of very large momentum.},
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	publisher = {The Royal Society},
	title = {Effect of a Repulsive Core in the Theory of Complex Nuclei},
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	year = {1957},
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@article{Katsnelson_2002,
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@article{Katsnelson_1999,
	abstract = {A novel approach to the investigation of correlation effects in the electronic structure of magnetic crystals which takes into account a frequency dependence of the self-energy (the so-called `LDA++ approach') is developed. The fluctuation-exchange approximation is generalized to the spin-polarized multi-band case and a local version of it is proposed. As an example, we calculate the electronic quasiparticle spectrum of ferromagnetic iron. It is shown that the Fermi-liquid description of the bands near the Fermi level is reasonable, while the quasiparticle states beyond approximately the 1 eV range are strongly damped, in agreement with photoemission data. The result of the spin-polarized thermoemission experiment is explained satisfactorily. The problem of satellite structure is discussed.},
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@article{Danielewicz_1984a,
	abstract = {Green's function techniques for studying nonequilibrium quantum processes are discussed. Perturbation expansions and Green's function equations of motion are developed for noncorrelated and correlated initial states of a system. A transition, from the Kadanoff-Baym Green's function equations of motion to the Boltzmann equation, and specifications of the respective limit, are examined in detail.},
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	title = {Quantum theory of nonequilibrium processes, I},
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	volume = {152},
	year = {1984},
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@article{Liebsch_1981,
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@article{Nozieres_1958,
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@article{Monino_2021,
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@article{Li_2021b,
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@article{Scuseria_2013,
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@article{Li_2021,
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@article{Vitale_2020,
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@article{Karadakov_2008,
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@article{Li_2009,
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@article{Shen_2012,
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@article{Kannar_2014,
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@article{Cohen_2008c,
	abstract = {Density functional theory of electronic structure is widely and successfully applied in simulations throughout engineering and sciences. However, for many predicted properties, there are spectacular failures that can be traced to the delocalization error and static correlation error of commonly used approximations. These errors can be characterized and understood through the perspective of fractional charges and fractional spins introduced recently. Reducing these errors will open new frontiers for applications of density functional theory.},
	author = {Cohen, Aron J. and Mori-S{\'a}nchez, Paula and Yang, Weitao},
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@article{Barca_2014,
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@article{Vuckovic_2017,
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@article{Becke_1993b,
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@article{Lee_1988,
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	title = {Development of the Colle--Salvetti correlation-energy formula into a functional of the electron density},
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@article{Becke_1988,
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@article{Koch_1994,
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@article{Balkova_1994,
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@article{qchem4,
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	title = {Theoretical {{Investigation}} of the {{Geometries}} and {{UV}}-vis {{Spectra}} of {{Poly}}( {\textsc{l}} -Glutamic Acid) {{Featuring}} a {{Photochromic Azobenzene Side Chain}}},
	volume = {4},
	year = {2008},
	bdsk-url-1 = {https://dx.doi.org/10.1021/ct700188w}}

@article{Loos_2009,
	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
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	number = {24},
	pages = {241101},
	title = {Correlation Energy of Two Electrons in the High-Density Limit},
	volume = {131},
	year = {2009},
	bdsk-url-1 = {https://dx.doi.org/10.1063/1.3275519}}

@article{Loos_2009a,
	author = {Loos, P. F. and Gill, Peter M. W.},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
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	journal = {Phys. Rev. A},
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	pages = {062517},
	title = {Ground state of two electrons on a sphere},
	volume = {79},
	year = {2009},
	bdsk-url-1 = {https://dx.doi.org/10.1103/PhysRevA.79.062517}}

@article{Loos_2009b,
	author = {Loos, Pierre-Francois and Dumont, Elise and Laurent, Adele D. and Assfeld, Xavier},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1016/j.cplett.2009.05.041},
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	journal = {Chem. Phys. Lett.},
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	number = {1-3},
	pages = {120--123},
	title = {Important Effects of Neighbouring Nucleotides on Electron Induced {{DNA}} Single-Strand Breaks},
	volume = {475},
	year = {2009},
	bdsk-url-1 = {https://dx.doi.org/10.1016/j.cplett.2009.05.041}}

@article{Loos_2009c,
	author = {Loos, P. F. and Gill, Peter M. W.},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1103/PhysRevLett.103.123008},
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	issn = {0031-9007, 1079-7114},
	journal = {Phys. Rev. Lett.},
	number = {12},
	pages = {123008},
	shorttitle = {Two {{Electrons}} on a {{Hypersphere}}},
	title = {Two Electrons on a Hypersphere: A Quasiexactly Solvable Model},
	volume = {103},
	year = {2009},
	bdsk-url-1 = {https://dx.doi.org/10.1103/PhysRevLett.103.123008}}

@article{Loos_2010,
	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1016/j.cplett.2010.09.019},
	file = {/Users/loos/Zotero/storage/DJKJNV2H/27.pdf},
	issn = {00092614},
	journal = {Chem. Phys. Lett.},
	month = nov,
	number = {1-3},
	pages = {1--8},
	shorttitle = {A Tale of Two Electrons},
	title = {A Tale of Two Electrons: {{Correlation}} at High Density},
	volume = {500},
	year = {2010},
	bdsk-url-1 = {https://dx.doi.org/10.1016/j.cplett.2010.09.019}}

@article{Loos_2010a,
	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
	date-added = {2020-12-09 09:59:26 +0100},
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	doi = {10.1063/1.3455706},
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	journal = {J. Chem. Phys.},
	month = jun,
	number = {23},
	pages = {234111},
	title = {Correlation Energy of Two Electrons in a Ball},
	volume = {132},
	year = {2010},
	bdsk-url-1 = {https://dx.doi.org/10.1063/1.3455706}}

@article{Loos_2010b,
	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1103/PhysRevA.81.052510},
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	issn = {1050-2947, 1094-1622},
	journal = {Phys. Rev. A},
	month = may,
	number = {5},
	pages = {052510},
	title = {Ground State of Two Electrons on Concentric Spheres},
	volume = {81},
	year = {2010},
	bdsk-url-1 = {https://dx.doi.org/10.1103/PhysRevA.81.052510}}

@article{Loos_2010c,
	author = {Loos, Pierre-Fran{\c c}ois},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1103/PhysRevA.81.032510},
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	issn = {1050-2947, 1094-1622},
	journal = {Phys. Rev. A},
	month = mar,
	number = {3},
	pages = {032510},
	title = {Hooke's Law Correlation in Two-Electron Systems},
	volume = {81},
	year = {2010},
	bdsk-url-1 = {https://dx.doi.org/10.1103/PhysRevA.81.032510}}

@article{Loos_2010d,
	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1103/PhysRevLett.105.113001},
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	number = {11},
	pages = {113001},
	title = {Invariance of the {{Correlation Energy}} at {{High Density}} and {{Large Dimension}} in {{Two}}-{{Electron Systems}}},
	volume = {105},
	year = {2010},
	bdsk-url-1 = {https://dx.doi.org/10.1103/PhysRevLett.105.113001}}

@article{Loos_2010e,
	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1080/00268976.2010.508472},
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	journal = {Mol. Phys.},
	month = oct,
	number = {19-20},
	pages = {2527--2532},
	title = {Excited States of Spherium},
	volume = {108},
	year = {2010},
	bdsk-url-1 = {https://dx.doi.org/10.1080/00268976.2010.508472}}

@article{Loos_2011,
	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1103/PhysRevB.84.033103},
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	issn = {1098-0121, 1550-235X},
	journal = {Phys. Rev. B},
	month = jul,
	number = {3},
	pages = {033103},
	title = {Correlation Energy of the Spin-Polarized Uniform Electron Gas at High Density},
	volume = {84},
	year = {2011},
	bdsk-url-1 = {https://dx.doi.org/10.1103/PhysRevB.84.033103}}

@article{Loos_2011a,
	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1103/PhysRevB.83.233102},
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	number = {23},
	pages = {233102},
	title = {Exact Energy of the Spin-Polarized Two-Dimensional Electron Gas at High Density},
	volume = {83},
	year = {2011},
	bdsk-url-1 = {https://dx.doi.org/10.1103/PhysRevB.83.233102}}

@article{Loos_2011b,
	author = {Loos, P. F. and Gill, Peter M. W.},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1063/1.3665393},
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	journal = {J. Chem. Phys.},
	number = {21},
	pages = {214111},
	shorttitle = {Thinking Outside the Box},
	title = {Thinking outside the box: The uniform electron gas on a hypersphere},
	volume = {135},
	year = {2011},
	bdsk-url-1 = {https://dx.doi.org/10.1063/1.3665393}}

@article{Loos_2012,
	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1103/PhysRevLett.108.083002},
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	issn = {0031-9007, 1079-7114},
	journal = {Phys. Rev. Lett.},
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	number = {8},
	pages = {083002},
	title = {Exact {{Wave Functions}} of {{Two}}-{{Electron Quantum Rings}}},
	volume = {108},
	year = {2012},
	bdsk-url-1 = {https://dx.doi.org/10.1103/PhysRevLett.108.083002}}

@article{Loos_2012a,
	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.},
	date-added = {2020-12-09 09:59:26 +0100},
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	doi = {10.1080/00268976.2012.679634},
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	number = {19-20},
	pages = {2337--2342},
	title = {Harmonically Trapped Jellium},
	volume = {110},
	year = {2012},
	bdsk-url-1 = {https://dx.doi.org/10.1080/00268976.2012.679634}}

@article{Loos_2012b,
	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1002/qua.23155},
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	issn = {00207608},
	journal = {Int. J. Quantum Chem.},
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	number = {6},
	pages = {1712--1716},
	title = {Leading-Order Behavior of the Correlation Energy in the Uniform Electron Gas},
	volume = {112},
	year = {2012},
	bdsk-url-1 = {https://dx.doi.org/10.1002/qua.23155}}

@article{Loos_2012c,
	author = {Loos, Pierre-Fran{\c c}ois},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1016/j.physleta.2012.05.010},
	file = {/Users/loos/Zotero/storage/JUPS4RAD/36.pdf},
	issn = {03759601},
	journal = {Phys. Lett. A},
	month = may,
	number = {26-27},
	pages = {1997--2000},
	title = {Understanding Excitons Using Spherical Geometry},
	volume = {376},
	year = {2012},
	bdsk-url-1 = {https://dx.doi.org/10.1016/j.physleta.2012.05.010}}

@article{Loos_2013,
	author = {Loos, Pierre-Fran{\c c}ois},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1063/1.4790613},
	file = {/Users/loos/Zotero/storage/47LGX76U/37.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	month = feb,
	number = {6},
	pages = {064108},
	title = {High-Density Correlation Energy Expansion of the One-Dimensional Uniform Electron Gas},
	volume = {138},
	year = {2013},
	bdsk-url-1 = {https://dx.doi.org/10.1063/1.4790613}}

@article{Loos_2013a,
	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1063/1.4802589},
	file = {/Users/loos/Zotero/storage/5Q2YJGTX/38.pdf},
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	journal = {J. Chem. Phys.},
	month = apr,
	number = {16},
	pages = {164124},
	title = {Uniform Electron Gases. {{I}}. {{Electrons}} on a Ring},
	volume = {138},
	year = {2013},
	bdsk-url-1 = {https://dx.doi.org/10.1063/1.4802589}}

@article{Loos_2014,
	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1016/j.physleta.2013.11.045},
	file = {/Users/loos/Zotero/storage/BRNDKC4F/40.pdf},
	issn = {03759601},
	journal = {Phys. Lett. A},
	month = jan,
	number = {4},
	pages = {329--333},
	title = {Exact Wave Functions for Concentric Two-Electron Systems},
	volume = {378},
	year = {2014},
	bdsk-url-1 = {https://dx.doi.org/10.1016/j.physleta.2013.11.045}}

@article{Loos_2014a,
	author = {Loos, Pierre-Fran{\c c}ois},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1103/PhysRevA.89.052523},
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	issn = {1050-2947, 1094-1622},
	journal = {Phys. Rev. A},
	month = may,
	number = {5},
	pages = {052523},
	title = {Generalized Local-Density Approximation and One-Dimensional Finite Uniform Electron Gases},
	volume = {89},
	year = {2014},
	bdsk-url-1 = {https://dx.doi.org/10.1103/PhysRevA.89.052523}}

@article{Loos_2014b,
	author = {Loos, Pierre-Fran{\c c}ois and Ball, Caleb J. and Gill, Peter M. W.},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1063/1.4867910},
	file = {/Users/loos/Zotero/storage/QD667QG2/41.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	month = may,
	number = {18},
	pages = {18A524},
	title = {Uniform Electron Gases. {{II}}. {{The}} Generalized Local Density Approximation in One Dimension},
	volume = {140},
	year = {2014},
	bdsk-url-1 = {https://dx.doi.org/10.1063/1.4867910}}

@article{Loos_2015a,
	author = {Loos, Pierre-Fran{\c c}ois and Bloomfield, Nathaniel J. and Gill, Peter M. W.},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1063/1.4935374},
	file = {/Users/loos/Zotero/storage/HEH82IUH/47.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	month = nov,
	number = {18},
	pages = {181101},
	shorttitle = {Communication},
	title = {Communication: {{Three}}-Electron Coalescence Points in Two and Three Dimensions},
	volume = {143},
	year = {2015},
	bdsk-url-1 = {https://dx.doi.org/10.1063/1.4935374}}

@article{Loos_2015b,
	author = {Loos, Pierre-Fran{\c c}ois and Bressanini, Dario},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1063/1.4922159},
	file = {/Users/loos/Zotero/storage/UBTEMR7G/45.pdf},
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	journal = {J. Chem. Phys.},
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	number = {21},
	pages = {214112},
	title = {Nodal Surfaces and Interdimensional Degeneracies},
	volume = {142},
	year = {2015},
	bdsk-url-1 = {https://dx.doi.org/10.1063/1.4922159}}

@article{Loos_2015c,
	author = {Loos, Pierre-Fran{\c c}ois and Ball, Caleb J. and Gill, Peter M. W.},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1039/C4CP03571B},
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	issn = {1463-9076, 1463-9084},
	journal = {Phys. Chem. Chem. Phys.},
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	pages = {3196--3206},
	title = {Chemistry in One Dimension},
	volume = {17},
	year = {2015},
	bdsk-url-1 = {https://dx.doi.org/10.1039/C4CP03571B}}

@article{Loos_2016,
	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1002/wcms.1257},
	file = {/Users/loos/Zotero/storage/HEXYAMEN/50.pdf},
	issn = {17590876},
	journal = {Wiley Interdiscip. Rev. Comput. Mol. Sci.},
	month = jul,
	number = {4},
	pages = {410--429},
	shorttitle = {The Uniform Electron Gas},
	title = {{{The}} Uniform Electron Gas},
	volume = {6},
	year = {2016},
	bdsk-url-1 = {https://dx.doi.org/10.1002/wcms.1257}}

@article{Loos_2017a,
	author = {Loos, Pierre-Fran{\c c}ois},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1063/1.4978409},
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	journal = {J. Chem. Phys.},
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	number = {11},
	pages = {114108},
	title = {Exchange Functionals Based on Finite Uniform Electron Gases},
	volume = {146},
	year = {2017},
	bdsk-url-1 = {https://dx.doi.org/10.1063/1.4978409}}

@article{Loos_2019a,
	author = {Loos, Pierre-Francois and Jacquemin, Denis},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1021/acs.jctc.8b01103},
	journal = {J. Chem. Theory Comput.},
	pages = {2481--2491},
	title = {Chemically Accurate 0-0 Energies with not-so-Accurate Excited State Geometries},
	volume = {15},
	year = {2019},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.8b01103}}

@article{Loos_2019c,
	author = {Loos, Pierre-Fran{\c c}ois and Boggio-Pasqua, Martial and Scemama, Anthony and Caffarel, Michel and Jacquemin, Denis},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1021/acs.jctc.8b01205},
	eprint = {https://doi.org/10.1021/acs.jctc.8b01205},
	journal = {J. Chem. Theory Comput.},
	number = {3},
	pages = {1939--1956},
	title = {Reference Energies for Double Excitations},
	url = {https://doi.org/10.1021/acs.jctc.8b01205},
	volume = {15},
	year = {2019},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.8b01205}}

@article{Loos_2019d,
	author = {P. F. Loos and B. Pradines and A. Scemama and J. Toulouse and E. Giner},
	date-added = {2020-12-09 09:59:26 +0100},
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	pages = {2931--2937},
	title = {A Density-Based Basis-Set Correction for Wave Function Theory},
	volume = {10},
	year = {2019},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.8b01103}}

@article{Loos_2020a,
	author = {P. F. Loos and B. Pradines and A. Scemama and E. Giner and J. Toulouse},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2021-01-14 16:29:23 +0100},
	doi = {10.1021/acs.jctc.9b01067},
	journal = {J. Chem. Theory Comput.},
	pages = {1018--1028},
	title = {A Density-Based Basis-Set Incompleteness Correction for GW Methods},
	volume = {16},
	year = {2020},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.8b01103}}

@article{Loos_2020b,
	author = {Loos, Pierre-Fran{\c c}ois and Jacquemin, Denis},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1021/acs.jpclett.9b03652},
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	pages = {974-980},
	title = {Is ADC(3) as Accurate as CC3 for Valence and Rydberg Transition Energies?},
	volume = {11},
	year = {2020},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jpclett.9b03652}}

@article{Loos_2020c,
	author = {P. F. Loos and F. Lipparini and M. Boggio-Pasqua and A. Scemama and D. Jacquemin},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
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	journal = {J. Chem. Theory Comput.},
	pages = {1711--1741},
	title = {A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Sized Molecules},
	volume = {16},
	year = {2020},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.9b01216}}

@article{Loos_2020d,
	author = {Loos, Pierre-Fran{\c c}ois and Scemama, Anthony and Jacquemin, Denis},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1021/acs.jpclett.0c00014},
	journal = {J. Phys. Chem. Lett.},
	number = {6},
	pages = {2374-2383},
	title = {The Quest for Highly Accurate Excitation Energies: A Computational Perspective},
	volume = {11},
	year = {2020},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jpclett.0c00014}}

@article{Loos_2020e,
	author = {Loos, Pierre-Fran{\c c}ois and Scemama, Anthony and Duchemin, Ivan and Jacquemin, Denis and Blase, Xavier},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1021/acs.jpclett.0c00460},
	journal = {J. Phys. Chem. Lett.},
	number = {9},
	pages = {3536-3545},
	title = {Pros and Cons of the Bethe--Salpeter Formalism for Ground-State Energies},
	volume = {11},
	year = {2020},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jpclett.0c00460}}

@article{Loos_2020f,
	author = {Loos, Pierre-Fran{\c c}ois and Scemama, Anthony and Boggio-Pasqua, Martial and Jacquemin, Denis},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1021/acs.jctc.0c00227},
	journal = {J. Chem. Theory Comput.},
	number = {6},
	pages = {3720-3736},
	title = {Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals},
	volume = {16},
	year = {2020},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.0c00227}}

@article{Loos_2020g,
	author = {Loos,Pierre-Fran{\c c}ois and Fromager,Emmanuel},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1063/5.0007388},
	journal = {J. Chem. Phys.},
	number = {21},
	pages = {214101},
	title = {A weight-dependent local correlation density-functional approximation for ensembles},
	volume = {152},
	year = {2020},
	bdsk-url-1 = {https://doi.org/10.1063/5.0007388}}

@article{Loos_2020h,
	author = {Loos,Pierre-Fran{\c c}ois and Blase,Xavier},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1063/5.0023168},
	journal = {J. Chem. Phys.},
	number = {11},
	pages = {114120},
	title = {Dynamical correction to the Bethe--Salpeter equation beyond the plasmon-pole approximation},
	volume = {153},
	year = {2020},
	bdsk-url-1 = {https://doi.org/10.1063/5.0023168}}

@article{Loos_2020i,
	author = {Loos,Pierre-Fran{\c c}ois and Damour,Yann and Scemama,Anthony},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1063/5.0027617},
	journal = {J. Chem. Phys.},
	number = {17},
	pages = {176101},
	title = {The performance of CIPSI on the ground state electronic energy of benzene},
	volume = {153},
	year = {2020},
	bdsk-url-1 = {https://doi.org/10.1063/5.0027617}}

@article{Marie_2020,
	archiveprefix = {arXiv},
	author = {Antoine Marie and Hugh G. A. Burton and Pierre-Fran{\c c}ois Loos},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2022-02-24 14:44:58 +0100},
	eprint = {2012.03688},
	primaryclass = {physics.chem-ph},
	title = {Perturbation Theory in the Complex Plane: Exceptional Points and Where to Find Them},
	year = {2020}}

@article{Marut_2020,
	abstract = {Gross--Oliveira--Kohn (GOK) ensemble density-functional theory (GOK-DFT) is a time-independent extension of density-functional theory (DFT) which allows the computation of excited-state energies via the derivatives of the ensemble energy with respect to the ensemble weights. Contrary to the time-dependent version of DFT (TD-DFT){,} double excitations can be easily computed within GOK-DFT. However{,} to take full advantage of this formalism{,} one must have access to a weight-dependent exchange--correlation functional in order to model the infamous ensemble derivative contribution to the excitation energies. In the present article{,} we discuss the construction of first-rung (i.e.{,} local) weight-dependent exchange--correlation density-functional approximations for two-electron atomic and molecular systems (He and H2) specifically designed for the computation of double excitations within GOK-DFT. In the spirit of optimally-tuned range-separated hybrid functionals{,} a two-step system-dependent procedure is proposed to obtain accurate energies associated with double excitations.},
	author = {Marut, Clotilde and Senjean, Bruno and Fromager, Emmanuel and Loos, Pierre-Fran{\c c}ois},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2021-11-03 09:18:11 +0100},
	doi = {10.1039/D0FD00059K},
	journal = {Faraday Discuss.},
	pages = {-},
	title = {Weight dependence of local exchange--correlation functionals in ensemble density-functional theory: double excitations in two-electron systems},
	year = {2020},
	bdsk-url-1 = {http://dx.doi.org/10.1039/D0FD00059K}}

@article{Moreau_2004,
	author = {Moreau, Y. and Loos, P.-F. and Assfeld, X.},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1007/s00214-004-0581-4},
	file = {/Users/loos/Zotero/storage/I2GBGPYP/1.pdf},
	issn = {1432-881X, 1432-2234},
	journal = {Theor. Chem. Acc.},
	month = sep,
	number = {4},
	shorttitle = {Solvent Effects on the Asymmetric {{Diels}}?},
	title = {Solvent Effects on the Asymmetric {{Diels}}?{{Alder}} Reaction between Cyclopentadiene and (?)-Menthyl Acrylate Revisited with the Three-Layer Hybrid Local Self-Consistent Field/Molecular Mechanics/Self-Consistent Reaction Field Method},
	volume = {112},
	year = {2004},
	bdsk-url-1 = {https://dx.doi.org/10.1007/s00214-004-0581-4}}

@article{Preat_2007,
	author = {Preat, Julien and Loos, Pierre-Francois and Assfeld, Xavier and Jacquemin, Denis and Perpete, Eric A.},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1016/j.theochem.2006.12.047},
	file = {/Users/loos/Zotero/storage/4BZSHB49/7.pdf},
	issn = {01661280},
	journal = {Journal of Molecular Structure: THEOCHEM},
	month = apr,
	number = {1-3},
	pages = {85--91},
	shorttitle = {A {{TD}}-{{DFT}} Investigation of {{UV}} Spectra of Pyrano{\"\i}dic Dyes},
	title = {A {{TD}}-{{DFT}} Investigation of {{UV}} Spectra of Pyranoidic Dyes: {{A NCM}} vs {{PCM}} Comparison},
	volume = {808},
	year = {2007},
	bdsk-url-1 = {https://dx.doi.org/10.1016/j.theochem.2006.12.047}}

@article{Preat_2007a,
	author = {Preat, Julien and Loos, Pierre-Francois and Assfeld, Xavier and Jacquemin, Denis and Perpete, Eric A.},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1002/qua.21182},
	file = {/Users/loos/Zotero/storage/D5F3ED8Z/4.pdf},
	issn = {00207608, 1097461X},
	journal = {Int. J. Quantum Chem.},
	number = {3},
	pages = {574--585},
	shorttitle = {{{DFT}} and {{TD}}-{{DFT}} Investigation of {{IR}} and {{UV}} Spectra of Solvated Molecules},
	title = {{{DFT}} and {{TD}}-{{DFT}} Investigation of {{IR}} and {{UV}} Spectra of Solvated Molecules: {{Comparison}} of Two {{SCRF}} Continuum Models},
	volume = {107},
	year = {2007},
	bdsk-url-1 = {https://dx.doi.org/10.1002/qua.21182}}

@inproceedings{Rivail_2006,
	author = {Rivail, J. L. and Bouchy, A. and Loos, P. F.},
	booktitle = {Anales de La {{Asociaci{\'o}n Qu{\'\i}mica Argentina}}},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	file = {/Users/loos/Zotero/storage/XGMNTL9R/3.pdf},
	pages = {19--26},
	publisher = {{SciELO Argentina}},
	title = {Electronic Factors Favouring the Cis Conformation in Proline Peptidic Bonds},
	volume = {94},
	year = {2006}}

@article{Scemama_2018a,
	author = {A. Scemama and Y. Garniron and M. Caffarel and P. F. Loos},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1021/acs.jctc.7b01250},
	journal = {J. Chem. Theory Comput.},
	pages = {1395},
	title = {Deterministic Construction Of Nodal Surfaces Within Quantum Monte Carlo: The Case Of {{FeS}}},
	volume = {14},
	year = {2018},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.7b01250}}

@article{Scemama_2018b,
	author = {A. Scemama and A. Benali and D. Jacquemin and M. Caffarel and P. F. Loos},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1063/1.5041327},
	journal = {J. Chem. Phys.},
	pages = {034108},
	title = {Excitation Energies From Diffusion Monte Carlo Using Selected Configuration Interaction Nodes},
	volume = {149},
	year = {2018},
	bdsk-url-1 = {https://arxiv.org/pdf/1805.09553.pdf}}

@article{Scemama_2020,
	author = {Scemama,Anthony and Giner,Emmanuel and Benali,Anouar and Loos,Pierre-Fran{\c c}ois},
	date-added = {2020-12-09 09:59:26 +0100},
	date-modified = {2020-12-09 09:59:26 +0100},
	doi = {10.1063/5.0026324},
	journal = {J. Chem. Phys.},
	number = {17},
	pages = {174107},
	title = {Taming the fixed-node error in diffusion Monte Carlo via range separation},
	volume = {153},
	year = {2020},
	bdsk-url-1 = {https://doi.org/10.1063/5.0026324}}

@article{Lee_2018,
	author = {Lee,Seunghoon and Filatov,Michael and Lee,Sangyoub and Choi,Cheol Ho},
	date-added = {2020-12-09 09:44:27 +0100},
	date-modified = {2020-12-09 09:44:38 +0100},
	doi = {10.1063/1.5044202},
	journal = {J. Chem. Phys.},
	number = {10},
	pages = {104101},
	title = {Eliminating spin-contamination of spin-flip time dependent density functional theory within linear response formalism by the use of zeroth-order mixed-reference (MR) reduced density matrix},
	url = {https://doi.org/10.1063/1.5044202},
	volume = {149},
	year = {2018},
	bdsk-url-1 = {https://doi.org/10.1063/1.5044202}}

@article{Zhang_2016,
	author = {Zhang,Du and Yang,Weitao},
	date-added = {2020-12-09 09:10:54 +0100},
	date-modified = {2020-12-09 09:11:10 +0100},
	doi = {10.1063/1.4964501},
	journal = {J. Chem. Phys.},
	number = {14},
	pages = {144105},
	title = {Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation},
	volume = {145},
	year = {2016},
	bdsk-url-1 = {https://doi.org/10.1063/1.4964501}}

@article{Yang_2013b,
	author = {Yang,Yang and van Aggelen,Helen and Yang,Weitao},
	date-added = {2020-12-09 09:10:23 +0100},
	date-modified = {2020-12-09 09:10:44 +0100},
	doi = {10.1063/1.4834875},
	journal = {J. Chem. Phys.},
	number = {22},
	pages = {224105},
	title = {Double, Rydberg and charge transfer excitations from pairing matrix fluctuation and particle-particle random phase approximation},
	volume = {139},
	year = {2013},
	bdsk-url-1 = {https://doi.org/10.1063/1.4834875}}

@article{Yang_2014a,
	author = {Yang,Yang and Peng,Degao and Lu,Jianfeng and Yang,Weitao},
	date-added = {2020-12-09 09:09:50 +0100},
	date-modified = {2020-12-09 09:56:51 +0100},
	doi = {10.1063/1.4895792},
	journal = {J. Chem. Phys.},
	number = {12},
	pages = {124104},
	title = {Excitation energies from particle-particle random phase approximation: Davidson algorithm and benchmark studies},
	volume = {141},
	year = {2014},
	bdsk-url-1 = {https://doi.org/10.1063/1.4895792}}

@article{Peng_2014,
	author = {Peng,Degao and Yang,Yang and Zhang,Peng and Yang,Weitao},
	date-added = {2020-12-09 09:09:21 +0100},
	date-modified = {2020-12-09 09:09:41 +0100},
	doi = {10.1063/1.4901716},
	journal = {J. Chem. Phys.},
	number = {21},
	pages = {214102},
	title = {Restricted second random phase approximations and Tamm-Dancoff approximations for electronic excitation energy calculations},
	volume = {141},
	year = {2014},
	bdsk-url-1 = {https://doi.org/10.1063/1.4901716}}

@article{Sutton_2018,
	author = {Sutton, Christopher and Yang, Yang and Zhang, Du and Yang, Weitao},
	date-added = {2020-12-09 09:08:46 +0100},
	date-modified = {2021-01-19 16:48:54 +0100},
	doi = {10.1021/acs.jpclett.8b01366},
	journal = {J. Phys. Chem. Lett.},
	number = {14},
	pages = {4029-4036},
	title = {Single, Double Electronic Excitations and Exciton Effective Conjugation Lengths in {$\pi$}-Conjugated Systems},
	volume = {9},
	year = {2018},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jpclett.8b01366}}

@article{Liu_2020,
	author = {C. Liu and J. Kloppenburg and Y. Yao and X. Ren and H. Appel and Y. Kanai and V. Blum},
	date-added = {2020-12-06 22:23:41 +0100},
	date-modified = {2020-12-06 22:23:41 +0100},
	doi = {10.1063/1.5123290},
	journal = {J. Chem. Phys.},
	pages = {044105},
	title = {All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals},
	volume = {152},
	year = {2020},
	bdsk-url-1 = {https://doi.org/10.1063/1.5123290}}

@article{Krylov_2008,
	abstract = { The equation-of-motion coupled-cluster (EOM-CC) approach is a versatile electronic-structure tool that allows one to describe a variety of multiconfigurational wave functions within single-reference formalism. This review provides a guide to established EOM methods illustrated by examples that demonstrate the types of target states currently accessible by EOM. It focuses on applications of EOM-CC to electronically excited and open-shell species. The examples emphasize EOM's advantages for selected situations often perceived as multireference cases [e.g., interacting states of different nature, Jahn-Teller (JT) and pseudo-JT states, dense manifolds of ionized states, diradicals, and triradicals]. I also discuss limitations and caveats and offer practical solutions to some problematic situations. The review also touches on some formal aspects of the theory and important current developments. },
	author = {Krylov, Anna I.},
	date-added = {2020-12-06 15:06:47 +0100},
	date-modified = {2020-12-09 10:09:13 +0100},
	doi = {10.1146/annurev.physchem.59.032607.093602},
	journal = {Annu. Rev. Phys. Chem.},
	number = {1},
	pages = {433-462},
	title = {Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space},
	volume = {59},
	year = {2008},
	bdsk-url-1 = {https://doi.org/10.1146/annurev.physchem.59.032607.093602}}

@article{Manohar_2008,
	author = {Manohar,Prashant U. and Krylov,Anna I.},
	date-added = {2020-12-06 15:04:49 +0100},
	date-modified = {2020-12-09 10:06:13 +0100},
	doi = {10.1063/1.3013087},
	journal = {J. Chem. Phys.},
	number = {19},
	pages = {194105},
	title = {A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions},
	volume = {129},
	year = {2008},
	bdsk-url-1 = {https://doi.org/10.1063/1.3013087}}

@article{Golubeva_2007,
	author = {Golubeva, Anna A. and Nemukhin, Alexandr V. and Klippenstein, Stephen J. and Harding, Lawrence B. and Krylov, Anna I.},
	date-added = {2020-12-06 15:04:33 +0100},
	date-modified = {2021-01-19 16:49:18 +0100},
	doi = {10.1021/jp0764079},
	journal = {J. Phys. Chem. A},
	number = {50},
	pages = {13264-13271},
	title = {Performance of the Spin-Flip and Multireference Methods for Bond Breaking in Hydrocarbons: A Benchmark Study},
	volume = {111},
	year = {2007},
	bdsk-url-1 = {https://doi.org/10.1021/jp0764079}}

@article{Wang_2005,
	author = {Wang,Tao and Krylov,Anna I.},
	date-added = {2020-12-06 15:04:15 +0100},
	date-modified = {2020-12-09 10:10:25 +0100},
	doi = {10.1063/1.2018645},
	journal = {J. Chem. Phys.},
	number = {10},
	pages = {104304},
	title = {The effect of substituents on electronic states' ordering in meta-xylylene diradicals: Qualitative insights from quantitative studies},
	volume = {123},
	year = {2005},
	bdsk-url-1 = {https://doi.org/10.1063/1.2018645}}

@article{Hossain_2017,
	author = {Hossain, Ekram and Deng, Shihu M. and Gozem, Samer and Krylov, Anna I. and Wang, Xue-Bin and Wenthold, Paul G.},
	date-added = {2020-12-06 15:04:01 +0100},
	date-modified = {2020-12-09 10:10:44 +0100},
	doi = {10.1021/jacs.7b05197},
	journal = {J. Am. Chem. Soc.},
	number = {32},
	pages = {11138-11148},
	title = {Photoelectron Spectroscopy Study of Quinonimides},
	volume = {139},
	year = {2017},
	bdsk-url-1 = {https://doi.org/10.1021/jacs.7b05197}}

@article{Luxon_2018,
	author = {Luxon, Adam R. and Orms, Natalie and Kanters, Ren{\'e} and Krylov, Anna I. and Parish, Carol A.},
	date-added = {2020-12-06 15:03:26 +0100},
	date-modified = {2020-12-09 10:11:11 +0100},
	doi = {10.1021/acs.jpca.7b10576},
	journal = {J. Phys. Chem. A},
	number = {1},
	pages = {420-430},
	title = {An ab Initio Exploration of the Bergman Cyclization},
	volume = {122},
	year = {2018},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jpca.7b10576}}

@article{Casanova_2012,
	author = {Casanova,David},
	date-added = {2020-12-06 15:03:14 +0100},
	date-modified = {2020-12-09 10:11:41 +0100},
	doi = {10.1063/1.4747341},
	journal = {J. Chem. Phys.},
	number = {8},
	pages = {084105},
	title = {Avoided crossings, conical intersections, and low-lying excited states with a single reference method: The restricted active space spin-flip configuration interaction approach},
	volume = {137},
	year = {2012},
	bdsk-url-1 = {https://doi.org/10.1063/1.4747341}}

@article{Nikiforov_2014,
	author = {Nikiforov,Alexander and Gamez,Jose A. and Thiel,Walter and Huix-Rotllant,Miquel and Filatov,Michael},
	date-added = {2020-12-06 15:02:57 +0100},
	date-modified = {2020-12-09 10:11:23 +0100},
	doi = {10.1063/1.4896372},
	journal = {J. Chem. Phys.},
	number = {12},
	pages = {124122},
	title = {Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules},
	volume = {141},
	year = {2014},
	bdsk-url-1 = {https://doi.org/10.1063/1.4896372}}

@article{Lefrancois_2016,
	author = {Lefrancois,Daniel and Rehn,Dirk R. and Dreuw,Andreas},
	date-added = {2020-12-06 15:02:47 +0100},
	date-modified = {2020-12-09 09:55:56 +0100},
	doi = {10.1063/1.4961298},
	journal = {J. Chem. Phys.},
	number = {8},
	pages = {084102},
	title = {Accurate adiabatic singlet-triplet gaps in atoms and molecules employing the third-order spin-flip algebraic diagrammatic construction scheme for the polarization propagator},
	volume = {145},
	year = {2016},
	bdsk-url-1 = {https://doi.org/10.1063/1.4961298}}

@article{Rinkevicius_2010,
	abstract = {A spin-flip time dependent density functional theory approach with hybrid non-collinear exchange--correlation kernels has been applied to investigate the energy gap between the lowest singlet and triplet states of σ,σ-biradicals. The obtained results indicate that spin-flip time dependent density functional theory is capable to predict the correct ordering of singlet and triplet states among all investigated biradicals and that it gives estimates of singlet--triplet splittings in good agreement with high level correlated ab initio calculations. The theory provides a superior accuracy compared to the conventional broken-symmetry unrestricted density functional theory methods.},
	author = {Zilvinas Rinkevicius and Hans {\AA}gren},
	date-added = {2020-12-06 14:56:16 +0100},
	date-modified = {2021-01-19 16:50:19 +0100},
	doi = {https://doi.org/10.1016/j.cplett.2010.03.074},
	issn = {0009-2614},
	journal = {Chem. Phys. Lett.},
	number = {4},
	pages = {132 - 135},
	title = {Spin-flip time dependent density functional theory for singlet--triplet splittings in {$sigma$}-{$sigma$}-biradicals},
	url = {http://www.sciencedirect.com/science/article/pii/S0009261410004859},
	volume = {491},
	year = {2010},
	bdsk-url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261410004859},
	bdsk-url-2 = {https://doi.org/10.1016/j.cplett.2010.03.074}}

@article{Ibeji_2015,
	abstract = {Over the last few years people have been interested in the process of singlet fission{,} owing to its relevance to solar cell technology. The energetics of singlet fission is intimately related to singlet--triplet (ST) gaps and energies of singlet excited states. However{,} accurate calculations of ST gaps in polyacenes are complicated due to near degeneracies in the π orbitals{,} and therefore{,} have been quite challenging. The spin--flip equation-of-motion coupled-cluster (SF-EOM-CC) and its perturbative approximation have been shown to correctly treat situations involving electronic degeneracies and near degeneracies. In this work{,} we use various spin--flip methods to benchmark the ST gaps of small polyacenes and show that the error in the ST gaps with respect to the experiment is small and does not increase appreciably with the system size. The diradical and polyradical character of the polyacene ground states increase with the system size. However{,} for the small polyacenes the open-shell character of the ground state is still small enough to be treated using single reference methods.},
	author = {Ibeji, Collins U. and Ghosh, Debashree},
	date-added = {2020-12-06 14:55:59 +0100},
	date-modified = {2020-12-06 14:56:11 +0100},
	doi = {10.1039/C5CP00214A},
	issue = {15},
	journal = {Phys. Chem. Chem. Phys.},
	pages = {9849-9856},
	publisher = {The Royal Society of Chemistry},
	title = {Singlet--triplet gaps in polyacenes: a delicate balance between dynamic and static correlations investigated by spin--flip methods},
	url = {http://dx.doi.org/10.1039/C5CP00214A},
	volume = {17},
	year = {2015},
	bdsk-url-1 = {http://dx.doi.org/10.1039/C5CP00214A}}

@article{Lefrancois_2015,
	author = {Lefrancois,Daniel and Wormit,Michael and Dreuw,Andreas},
	date-added = {2020-12-06 14:49:23 +0100},
	date-modified = {2020-12-09 09:56:07 +0100},
	doi = {10.1063/1.4931653},
	journal = {J. Chem. Phys.},
	number = {12},
	pages = {124107},
	title = {Adapting algebraic diagrammatic construction schemes for the polarization propagator to problems with multi-reference electronic ground states exploiting the spin-flip ansatz},
	volume = {143},
	year = {2015},
	bdsk-url-1 = {https://doi.org/10.1063/1.4931653}}

@article{Mato_2018,
	abstract = {A new{,} general spin-correct spin-flip configuration interaction (SF-CI) method is introduced by extending the occupation restricted multiple active spaces (ORMAS) CI method in GAMESS. SF-ORMAS is a single reference CI method that utilizes a high-spin restricted open shell determinant on which an arbitrary amount of spin-flipped excitations are carried out to generate a wave function of desired multiplicity. Furthermore{,} the SF-ORMAS method allows for a flexible design of the active space(s) to fit the chemical problem at hand. Therefore{,} a variety of spin-flip schemes can be implemented within this one formalism. As SF-ORMAS mostly accounts for static correlation{,} dynamic correlation is included through perturbation theory. The new method is demonstrated for single and multiple bond breaking{,} diradical systems{,} vertical excitations of linear alkenes{,} and the singlet--triplet energy gap of silicon trimer.},
	author = {Mato, Joani and Gordon, Mark S.},
	date-added = {2020-12-06 14:49:12 +0100},
	date-modified = {2020-12-06 14:49:18 +0100},
	doi = {10.1039/C7CP06837A},
	issue = {4},
	journal = {Phys. Chem. Chem. Phys.},
	pages = {2615-2626},
	publisher = {The Royal Society of Chemistry},
	title = {A general spin-complete spin-flip configuration interaction method},
	url = {http://dx.doi.org/10.1039/C7CP06837A},
	volume = {20},
	year = {2018},
	bdsk-url-1 = {http://dx.doi.org/10.1039/C7CP06837A}}

@article{Levchenko_2004,
	author = {Levchenko,Sergey V. and Krylov,Anna I.},
	date-added = {2020-12-06 14:37:40 +0100},
	date-modified = {2020-12-09 10:05:32 +0100},
	doi = {10.1063/1.1630018},
	journal = {J. Chem. Phys.},
	number = {1},
	pages = {175-185},
	title = {Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene},
	volume = {120},
	year = {2004},
	bdsk-url-1 = {https://doi.org/10.1063/1.1630018}}

@article{Krylov_2001a,
	abstract = {A new approach to the bond-breaking problem is proposed. Both closed and open shell singlet states are described within a single reference formalism as spin-flipping, e.g., α→β, excitations from a triplet (Ms=1) reference state for which both dynamical and non-dynamical correlation effects are much smaller than for the corresponding singlet state. Formally, the new theory can be viewed as an equation-of-motion (EOM) model where excited states are sought in the basis of determinants conserving the total number of electrons but changing the number of α and β electrons. The results for two simplest members of the proposed hierarchy of approximations are presented.},
	author = {Anna I. Krylov},
	date-added = {2020-12-06 14:37:09 +0100},
	date-modified = {2020-12-06 14:37:29 +0100},
	doi = {https://doi.org/10.1016/S0009-2614(01)00287-1},
	issn = {0009-2614},
	journal = {Chem. Phys. Lett.},
	number = {4},
	pages = {375 - 384},
	title = {Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model},
	url = {http://www.sciencedirect.com/science/article/pii/S0009261401002871},
	volume = {338},
	year = {2001},
	bdsk-url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261401002871},
	bdsk-url-2 = {https://doi.org/10.1016/S0009-2614(01)00287-1}}

@article{Krylov_2002,
	author = {Krylov,Anna I. and Sherrill,C. David},
	date-added = {2020-12-06 14:36:32 +0100},
	date-modified = {2020-12-09 09:56:25 +0100},
	doi = {10.1063/1.1445116},
	journal = {J. Chem. Phys.},
	number = {8},
	pages = {3194-3203},
	title = {Perturbative corrections to the equation-of-motion spin--flip self-consistent field model: Application to bond-breaking and equilibrium properties of diradicals},
	volume = {116},
	year = {2002},
	bdsk-url-1 = {https://doi.org/10.1063/1.1445116}}

@article{Sears_2003,
	author = {Sears,John S. and Sherrill,C. David and Krylov,Anna I.},
	date-added = {2020-12-06 14:35:55 +0100},
	date-modified = {2020-12-09 09:57:03 +0100},
	doi = {10.1063/1.1568735},
	journal = {J. Chem. Phys.},
	number = {20},
	pages = {9084-9094},
	title = {A spin-complete version of the spin-flip approach to bond breaking: What is the impact of obtaining spin eigenfunctions?},
	volume = {118},
	year = {2003},
	bdsk-url-1 = {https://doi.org/10.1063/1.1568735}}

@article{Slipchenko_2002,
	author = {Slipchenko,Lyudmila V. and Krylov,Anna I.},
	date-added = {2020-12-06 14:35:38 +0100},
	date-modified = {2020-12-09 10:09:36 +0100},
	doi = {10.1063/1.1498819},
	journal = {J. Chem. Phys.},
	number = {10},
	pages = {4694-4708},
	title = {Singlet-triplet gaps in diradicals by the spin-flip approach: A benchmark study},
	volume = {117},
	year = {2002},
	bdsk-url-1 = {https://doi.org/10.1063/1.1498819}}

@article{Slipchenko_2003,
	author = {Slipchenko,Lyudmila V. and Krylov,Anna I.},
	date-added = {2020-12-06 14:34:59 +0100},
	date-modified = {2021-01-19 16:49:41 +0100},
	doi = {10.1063/1.1561052},
	journal = {J. Chem. Phys.},
	number = {15},
	pages = {6874-6883},
	title = {Electronic structure of the trimethylenemethane diradical in its ground and electronically excited states: Bonding, equilibrium geometries, and vibrational frequencies},
	volume = {118},
	year = {2003},
	bdsk-url-1 = {https://doi.org/10.1063/1.1561052}}

@article{Sherrill_1998,
	author = {Sherrill,C. David and Krylov,Anna I. and Byrd,Edward F. C. and Head-Gordon,Martin},
	date-added = {2020-12-06 14:34:43 +0100},
	date-modified = {2020-12-06 14:34:52 +0100},
	doi = {10.1063/1.477023},
	eprint = {https://doi.org/10.1063/1.477023},
	journal = {J. Chem. Phys.},
	number = {11},
	pages = {4171-4181},
	title = {Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in O4+},
	url = {https://doi.org/10.1063/1.477023},
	volume = {109},
	year = {1998},
	bdsk-url-1 = {https://doi.org/10.1063/1.477023}}

@article{Krylov_2000a,
	author = {Krylov,Anna I. and Sherrill,C. David and Head-Gordon,Martin},
	date-added = {2020-12-06 14:34:27 +0100},
	date-modified = {2021-01-17 21:28:04 +0100},
	doi = {10.1063/1.1311292},
	journal = {J. Chem. Phys.},
	number = {16},
	pages = {6509-6527},
	title = {Excited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models},
	volume = {113},
	year = {2000},
	bdsk-url-1 = {https://doi.org/10.1063/1.1311292}}

@article{Casanova_2008,
	author = {Casanova,David and Head-Gordon,Martin},
	date-added = {2020-12-06 14:34:10 +0100},
	date-modified = {2020-12-09 09:58:05 +0100},
	doi = {10.1063/1.2965131},
	journal = {J. Chem. Phys.},
	number = {6},
	pages = {064104},
	title = {The spin-flip extended single excitation configuration interaction method},
	volume = {129},
	year = {2008},
	bdsk-url-1 = {https://doi.org/10.1063/1.2965131}}

@article{Casanova_2009b,
	abstract = {A new formulation of the spin-flip (SF) method is presented. The electronic wave function is specified by the definition of an active space and through α-to-β excitations from a Hartree--Fock reference. The method belongs to the restricted active space (RAS) family{,} where the CI expansion is restricted by classifying the molecular orbitals in three subspaces. Properties such as spin completeness{,} variationality{,} size consistency{,} size intensivity{,} and orbital invariance are discussed. The implementation and applications use a particular truncation of the wave function{,} with the inclusion of hole and particle contributions such that for fixed active space size{,} the number of amplitudes is linear in molecular size. This approach is used to investigate single and double bond-breaking{,} the singlet--triplet gap of linear acenes{,} electronic transitions in three Ni(ii) octahedral complexes{,} the low-lying states of the 2{,}5-didehydrometaxylylene (DDMX) tetraradical and the ground state multiplicity of 28 non-Kekul{\'e} structures. The results suggest that this approach can provide a quite well balanced description of nearly degenerate electronic states at moderate computational cost.},
	author = {Casanova, David and Head-Gordon, Martin},
	date-added = {2020-12-06 14:33:51 +0100},
	date-modified = {2020-12-09 09:58:22 +0100},
	doi = {10.1039/B911513G},
	journal = {Phys. Chem. Chem. Phys.},
	pages = {9779-9790},
	title = {Restricted active space spin-flip configuration interaction approach: theory{,} implementation and examples},
	volume = {11},
	year = {2009},
	bdsk-url-1 = {http://dx.doi.org/10.1039/B911513G}}

@article{Casanova_2009a,
	author = {Casanova,David and Slipchenko,Lyudmila V. and Krylov,Anna I. and Head-Gordon,Martin},
	date-added = {2020-12-06 14:33:13 +0100},
	date-modified = {2020-12-09 09:58:13 +0100},
	doi = {10.1063/1.3066652},
	journal = {J. Chem. Phys.},
	number = {4},
	pages = {044103},
	title = {Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples},
	volume = {130},
	year = {2009},
	bdsk-url-1 = {https://doi.org/10.1063/1.3066652}}

@article{Mayhall_2014c,
	abstract = {In this paper{,} we report the development{,} implementation{,} and assessment of a novel method for describing strongly correlated systems{,} spin--flip non-orthogonal configuration interaction (SF-NOCI). The wavefunction is defined to be a linear combination of independently relaxed Slater determinants obtained from all possible spin--flipping excitations within a localized orbital active-space{,} typically taken to be the singly occupied orbitals of a high-spin ROHF wavefunction. The constrained orbital optimization of each CI basis configuration is defined such that only non-active-space orbitals are allowed to relax (all active space orbitals are fixed). A number of simplifications and benefits arise due to the fact that only a restricted number of orbital rotations are permitted{,} (1) basis states cannot coalesce during SCF{,} (2) basis state optimization is better conditioned due to a larger effective HOMO--LUMO gap{,} (3) smooth potential energy surfaces are easily obtained{,} (4) the Hamiltonian coupling between two basis states with non-orthogonal orbitals is greatly simplified. To illustrate the advantages over a conventional orthogonal CI expansion{,} we investigate exchange coupling constants of bimetallic complexes{,} the avoided crossing of the lowest singlet states during LiF dissociation{,} and ligand non-innocence in an organometallic complex. These numerical examples indicate that good qualitative agreement can be obtained with SF-NOCI{,} but dynamical correlation must be included to obtain quantitative accuracy.},
	author = {Mayhall, Nicholas J. and Horn, Paul R. and Sundstrom, Eric J. and Head-Gordon, Martin},
	date-added = {2020-12-06 14:32:58 +0100},
	date-modified = {2020-12-09 10:07:57 +0100},
	doi = {10.1039/C4CP02818J},
	journal = {Phys. Chem. Chem. Phys.},
	pages = {22694-22705},
	title = {Spin--flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated molecules},
	volume = {16},
	year = {2014},
	bdsk-url-1 = {http://dx.doi.org/10.1039/C4CP02818J}}

@article{Mayhall_2014b,
	author = {Mayhall, Nicholas J. and Goldey, Matthew and Head-Gordon, Martin},
	date-added = {2020-12-06 14:32:34 +0100},
	date-modified = {2020-12-09 10:07:50 +0100},
	doi = {10.1021/ct400898p},
	journal = {J. Chem. Phys.},
	number = {2},
	pages = {589-599},
	title = {A Quasidegenerate Second-Order Perturbation Theory Approximation to RAS-nSF for Excited States and Strong Correlations},
	volume = {10},
	year = {2014},
	bdsk-url-1 = {https://doi.org/10.1021/ct400898p}}

@article{Bell_2013,
	abstract = {The restricted active space spin-flip (RAS-SF) approach is a multistate{,} spin-complete{,} variational and size consistent method applicable to systems featuring electronic (near-)degeneracies. In contrast to CASSCF it does not involve orbital optimizations and so avoids issues such as root-flipping and state averaging. This also makes RAS-SF calculations roughly 100--1000 times faster. In this paper RAS-SF method is extended to include variable orbital active spaces and three or more spin-flips{,} which allows the study of polynuclear metal systems{,} triple bond dissociations and organic polyradicals featuring more than four unpaired electrons. Benchmark calculations on such systems are carried out and comparison to other wave-function based{,} multi-reference methods{,} such as CASSCF and DMRG yield very good agreement{,} provided that the same active space is employed. Where experimental values are available{,} RAS-SF is found to substantially underestimate the exchange coupling constants{,} if the minimal active space is chosen. However{,} the correct ground state is always obtained. Not surprisingly{,} inclusion of bridge orbitals into the active space can cause the magnitude of the coupling constants to increase substantially. Importantly{,} the ratio of exchange couplings in related systems is in much better agreement with experiment than the magnitude of the coupling. Nevertheless{,} the results indicate the need for the inclusion of dynamic correlation to obtain better accuracy in minimal active spaces.},
	author = {Bell, Franziska and Zimmerman, Paul M. and Casanova, David and Goldey, Matthew and Head-Gordon, Martin},
	date-added = {2020-12-06 14:32:19 +0100},
	date-modified = {2020-12-06 14:32:25 +0100},
	doi = {10.1039/C2CP43293E},
	issue = {1},
	journal = {Phys. Chem. Chem. Phys.},
	pages = {358-366},
	publisher = {The Royal Society of Chemistry},
	title = {Restricted active space spin-flip (RAS-SF) with arbitrary number of spin-flips},
	url = {http://dx.doi.org/10.1039/C2CP43293E},
	volume = {15},
	year = {2013},
	bdsk-url-1 = {http://dx.doi.org/10.1039/C2CP43293E}}

@article{Dutta_2013,
	author = {Dutta,Achintya Kumar and Pal,Sourav and Ghosh,Debashree},
	date-added = {2020-12-06 14:32:03 +0100},
	date-modified = {2020-12-09 10:06:28 +0100},
	doi = {10.1063/1.4821936},
	journal = {J. Chem. Phys.},
	number = {12},
	pages = {124116},
	title = {Perturbative approximations to single and double spin flip equation of motion coupled cluster singles doubles methods},
	volume = {139},
	year = {2013},
	bdsk-url-1 = {https://doi.org/10.1063/1.4821936}}

@article{Mayhall_2014a,
	author = {Mayhall,Nicholas J. and Head-Gordon,Martin},
	date-added = {2020-12-06 14:31:48 +0100},
	date-modified = {2020-12-09 10:07:43 +0100},
	doi = {10.1063/1.4889918},
	journal = {J. Chem. Phys.},
	number = {4},
	pages = {044112},
	title = {Increasing spin-flips and decreasing cost: Perturbative corrections for external singles to the complete active space spin flip model for low-lying excited states and strong correlation},
	volume = {141},
	year = {2014},
	bdsk-url-1 = {https://doi.org/10.1063/1.4889918}}

@article{Shao_2003,
	author = {Shao,Yihan and Head-Gordon,Martin and Krylov,Anna I.},
	date-added = {2020-12-06 14:31:30 +0100},
	date-modified = {2020-12-09 10:06:43 +0100},
	doi = {10.1063/1.1545679},
	journal = {J. Chem. Phys.},
	number = {11},
	pages = {4807-4818},
	title = {The spin--flip approach within time-dependent density functional theory: Theory and applications to diradicals},
	volume = {118},
	year = {2003},
	bdsk-url-1 = {https://doi.org/10.1063/1.1545679}}

@article{Bernard_2012,
	author = {Bernard,Yves A. and Shao,Yihan and Krylov,Anna I.},
	date-added = {2020-12-06 14:31:11 +0100},
	date-modified = {2020-12-09 10:07:29 +0100},
	doi = {10.1063/1.4714499},
	journal = {J. Chem. Phys.},
	number = {20},
	pages = {204103},
	title = {General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks},
	volume = {136},
	year = {2012},
	bdsk-url-1 = {https://doi.org/10.1063/1.4714499}}

@article{Orms_2018,
	author = {Orms, Natalie and Rehn, Dirk R. and Dreuw, Andreas and Krylov, Anna I.},
	date-added = {2020-12-06 14:30:50 +0100},
	date-modified = {2020-12-09 10:11:01 +0100},
	doi = {10.1021/acs.jctc.7b01012},
	journal = {J. Chem. Theory Comput.},
	number = {2},
	pages = {638-648},
	title = {Characterizing Bonding Patterns in Diradicals and Triradicals by Density-Based Wave Function Analysis: A Uniform Approach},
	volume = {14},
	year = {2018},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.7b01012}}

@article{Manohar_2009,
	author = {Manohar, Prashant U. and Koziol, Lucas and Krylov, Anna I.},
	date-added = {2020-12-06 14:30:03 +0100},
	date-modified = {2020-12-09 10:06:00 +0100},
	doi = {10.1021/jp810522e},
	journal = {J. Phys. Chem. A},
	number = {11},
	pages = {2591-2599},
	title = {Effect of a Heteroatom on Bonding Patterns and Triradical Stabilization Energies of 2,4,6-Tridehydropyridine versus 1,3,5-Tridehydrobenzene},
	volume = {113},
	year = {2009},
	bdsk-url-1 = {https://doi.org/10.1021/jp810522e}}

@article{Krylov_2005,
	author = {Krylov, Anna I.},
	date-added = {2020-12-06 14:29:35 +0100},
	date-modified = {2020-12-09 10:08:27 +0100},
	doi = {10.1021/jp0528212},
	journal = {J. Phys. Chem. A},
	number = {47},
	pages = {10638-10645},
	title = {Triradicals},
	volume = {109},
	year = {2005},
	bdsk-url-1 = {https://doi.org/10.1021/jp0528212}}

@article{Shibuya_1970,
	author = {Shibuya, Tai-Ichi and McKoy, Vincent},
	date-added = {2020-12-06 14:18:35 +0100},
	date-modified = {2020-12-06 14:18:46 +0100},
	doi = {10.1103/PhysRevA.2.2208},
	journal = {Phys. Rev. A},
	pages = {2208--2218},
	title = {Higher Random-Phase Approximation as an Approximation to the Equations of Motion},
	volume = {2},
	year = {1970},
	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.2.2208},
	bdsk-url-2 = {https://doi.org/10.1103/PhysRevA.2.2208}}

@article{Bethe_1931,
	author = {H. Bethe},
	date-added = {2020-12-06 14:16:51 +0100},
	date-modified = {2020-12-06 14:17:36 +0100},
	doi = {10.1007/BF01341708},
	journal = {Z. Physik},
	pages = {205--226},
	title = {Zur Theorie der Metalle},
	volume = {71},
	year = {1931},
	bdsk-url-1 = {https://doi.org/10.1007/BF01341708}}

@article{Adamo_2013,
	author = {Adamo, C. and Jacquemin, D.},
	date-added = {2020-12-05 20:57:59 +0100},
	date-modified = {2020-12-05 20:57:59 +0100},
	doi = {10.1039/C2CS35394F},
	journal = {Chem. Soc. Rev.},
	pages = {845--856},
	title = {The Calculations of Excited-State Properties with Time-Dependent Density Functional Theory},
	volume = {42},
	year = {2013},
	bdsk-url-1 = {https://doi.org/10.1039/C2CS35394F}}

@article{Laurent_2013,
	author = {Laurent, Ad{\`e}le D. and Jacquemin, Denis},
	date-added = {2020-12-05 20:57:53 +0100},
	date-modified = {2020-12-05 20:57:53 +0100},
	doi = {10.1002/qua.24438},
	journal = {Int. J. Quantum Chem.},
	pages = {2019--2039},
	title = {TD-DFT Benchmarks: A Review},
	volume = {113},
	year = {2013},
	bdsk-url-1 = {https://doi.org/10.1002/qua.24438}}

@article{Sneskov_2012,
	abstract = {Abstract We review coupled cluster (CC) theory for electronically excited states. We outline the basics of a CC response theory framework that allows the transfer of the attractive accuracy and convergence properties associated with CC methods over to the calculation of electronic excitation energies and properties. Key factors affecting the accuracy of CC excitation energy calculations are discussed as are some of the key CC models in this field. To aid both the practitioner as well as the developer of CC excited state methods, we also briefly discuss the key computational steps in a working CC response implementation. Approaches aimed at extending the application range of CC excited state methods either in terms of molecular size and phenomena or in terms of environment (solution and proteins) are also discussed. {\copyright} 2011 John Wiley \& Sons, Ltd. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods},
	author = {Sneskov, Kristian and Christiansen, Ove},
	date-added = {2020-12-05 20:57:44 +0100},
	date-modified = {2020-12-05 20:57:44 +0100},
	doi = {https://doi.org/10.1002/wcms.99},
	journal = {WIREs Comput. Mol. Sci.},
	pages = {566--584},
	title = {Excited State Coupled Cluster Methods},
	volume = {2},
	year = {2012},
	bdsk-url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.99},
	bdsk-url-2 = {https://doi.org/10.1002/wcms.99}}

@article{Krylov_2006,
	author = {Krylov, Anna I.},
	date-added = {2020-12-05 20:57:32 +0100},
	date-modified = {2020-12-05 20:57:32 +0100},
	doi = {10.1021/ar0402006},
	journal = {Acc. Chem. Res.},
	pages = {83-91},
	title = {Spin-Flip Equation-of-Motion Coupled-Cluster Electronic Structure Method for a Description of Excited States, Bond Breaking, Diradicals, and Triradicals},
	volume = {39},
	year = {2006},
	bdsk-url-1 = {https://doi.org/10.1021/ar0402006}}

@article{Piecuch_2002,
	author = {Piotr Piecuch and Karol Kowalski and Ian S. O. Pimienta and Michael J. Mcguire},
	date-added = {2020-12-05 20:57:24 +0100},
	date-modified = {2020-12-05 20:57:24 +0100},
	doi = {10.1080/0144235021000053811},
	journal = {Int. Rev. Phys. Chem.},
	pages = {527-655},
	publisher = {Taylor & Francis},
	title = {Recent advances in electronic structure theory: Method of moments of coupled-cluster equations and renormalized coupled-cluster approaches},
	volume = {21},
	year = {2002},
	bdsk-url-1 = {https://doi.org/10.1080/0144235021000053811}}

@article{Puschnig_2002,
	author = {Puschnig, Peter and Ambrosch-Draxl, Claudia},
	date-added = {2020-10-28 14:36:34 +0100},
	date-modified = {2020-10-28 14:36:34 +0100},
	doi = {10.1103/PhysRevLett.89.056405},
	issue = {5},
	journal = {Phys. Rev. Lett.},
	month = {Jul},
	numpages = {4},
	pages = {056405},
	publisher = {American Physical Society},
	title = {Suppression of Electron-Hole Correlations in 3D Polymer Materials},
	url = {https://link.aps.org/doi/10.1103/PhysRevLett.89.056405},
	volume = {89},
	year = {2002},
	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.89.056405},
	bdsk-url-2 = {https://doi.org/10.1103/PhysRevLett.89.056405}}

@article{Horst_1999,
	author = {van der Horst, J.-W. and Bobbert, P. A. and Michels, M. A. J. and Brocks, G. and Kelly, P. J.},
	date-added = {2020-10-28 14:34:58 +0100},
	date-modified = {2020-10-28 14:34:58 +0100},
	doi = {10.1103/PhysRevLett.83.4413},
	issue = {21},
	journal = {Phys. Rev. Lett.},
	month = {Nov},
	numpages = {0},
	pages = {4413--4416},
	publisher = {American Physical Society},
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@article{Rohlfing_1998,
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@article{Rohlfing_1999a,
	author = {Rohlfing, Michael and Louie, Steven G.},
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	month = {Mar},
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	publisher = {American Physical Society},
	title = {Optical Excitations in Conjugated Polymers},
	url = {https://link.aps.org/doi/10.1103/PhysRevLett.82.1959},
	volume = {82},
	year = {1999},
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@article{Rohlfing_1999b,
	author = {Rohlfing, Michael and Louie, Steven G.},
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	numpages = {0},
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	publisher = {American Physical Society},
	title = {Excitons and Optical Spectrum of the $\mathrm{Si}(111)\ensuremath{-}(2\ifmmode\times\else\texttimes\fi{}1)$ Surface},
	url = {https://link.aps.org/doi/10.1103/PhysRevLett.83.856},
	volume = {83},
	year = {1999},
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@article{Rohlfing_2012,
	author = {Rohlfing, Michael},
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	doi = {10.1103/PhysRevLett.108.087402},
	issue = {8},
	journal = {Phys. Rev. Lett.},
	month = {Feb},
	numpages = {5},
	pages = {087402},
	publisher = {American Physical Society},
	title = {Redshift of Excitons in Carbon Nanotubes Caused by the Environment Polarizability},
	url = {https://link.aps.org/doi/10.1103/PhysRevLett.108.087402},
	volume = {108},
	year = {2012},
	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.108.087402},
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@article{Li_2016,
	author = {Li, Zhendong and Liu, Wenjian},
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	doi = {10.1021/acs.jctc.5b01158},
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	journal = {Journal of Chemical Theory and Computation},
	note = {PMID: 26672389},
	number = {1},
	pages = {238-260},
	title = {Critical Assessment of TD-DFT for Excited States of Open-Shell Systems: I. Doublet--Doublet Transitions},
	url = {https://doi.org/10.1021/acs.jctc.5b01158},
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@article{Li_2010,
	author = {Li,Zhendong and Liu,Wenjian},
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	pages = {064106},
	title = {Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory},
	volume = {133},
	year = {2010},
	bdsk-url-1 = {https://doi.org/10.1063/1.3463799}}

@article{Li_2011b,
	author = {Li,Zhendong and Liu,Wenjian},
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	title = {Spin-adapted open-shell time-dependent density functional theory. III. An even better and simpler formulation},
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@article{Li_2011a,
	author = {Li,Zhendong and Liu,Wenjian and Zhang,Yong and Suo,Bingbing},
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	number = {13},
	pages = {134101},
	title = {Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application},
	volume = {134},
	year = {2011},
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@article{Casanova_2020,
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	pages = {4326},
	title = {Spin-Flip Methods in Quantum Chemistry},
	volume = {22},
	year = {2020},
	bdsk-url-1 = {https://doi.org/10.1039/c9cp06507e}}

@article{Zhang_2004,
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	title = {Adiabatic connection for near degenerate excited states},
	volume = {69},
	year = {2004},
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@article{Bottcher_1974,
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@article{Burges_1995,
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@article{Madden_1963,
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	doi = {10.1103/PhysRevLett.10.516},
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	title = {New Autoionizing Atomic Energy Levels in He, Ne, and Ar},
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@article{Hesselmann_2011,
	author = {He{\ss}elmann,Andreas and G{\"o}rling,Andreas},
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	pages = {034120},
	title = {Efficient exact-exchange time-dependent density-functional theory methods and their relation to time-dependent Hartree--Fock},
	volume = {134},
	year = {2011},
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@article{Hellgren_2012,
	author = {Hellgren, Maria and Gross, E. K. U.},
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	doi = {10.1103/PhysRevA.85.022514},
	journal = {Phys. Rev. A},
	pages = {022514},
	title = {Discontinuities of the exchange-correlation kernel and charge-transfer excitations in time-dependent density-functional theory},
	volume = {85},
	year = {2012},
	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.85.022514},
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@article{Hellgren_2013,
	author = {Hellgren, Maria and Gross, E. K. U.},
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	doi = {10.1103/PhysRevA.88.052507},
	journal = {Phys. Rev. A},
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	title = {Discontinuous functional for linear-response time-dependent density-functional theory: The exact-exchange kernel and approximate forms},
	volume = {88},
	year = {2013},
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@article{Staroverov_1998,
	abstract = {A technique for reducing computational effort in multireference second-order perturbation theory with very large complete active space {\v Z}CAS. SCF reference functions is proposed. This is achieved by construction of an effective Hamiltonian within the space of configurations dominating the reference function expansion. The method is tested on the standard problems of singlet\textendash{}triplet {\v Z}1A1\textendash{}3B1. separation in the CH 2 radical and vertical excitation energies in formaldehyde. Numerical results show that good accuracy can be obtained even with substantially reduced model spaces. q 1998 Elsevier Science B.V. All rights reserved.},
	author = {Staroverov, Viktor N. and Davidson, Ernest R.},
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	issn = {00092614},
	journal = {Chem. Phys. Lett.},
	language = {en},
	month = nov,
	number = {5-6},
	pages = {435-444},
	title = {The Reduced Model Space Method in Multireference Second-Order Perturbation Theory},
	volume = {296},
	year = {1998},
	bdsk-url-1 = {https://doi.org/10.1016/S0009-2614(98)01092-6}}

@article{Rawlings_1983,
	author = {Rawlings, Diane C and Davidson, Ernest R},
	date-added = {2020-09-01 13:18:01 +0200},
	date-modified = {2020-09-01 13:18:20 +0200},
	doi = {10.1016/0009-2614(83)80080-3},
	file = {/Users/loos/Zotero/storage/W9ZT5W8N/RAILINGS and DAVIDSON - 1983 - THE RAYLEIGH-SCHRijDINGER BK METHOD APPLIED TO THE.pdf},
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	number = {5},
	pages = {4},
	title = {{{The Rayleigh}}-{{Schrodinger Bk Method Applied To The Lower Electronic States Of Pyrrole}}},
	volume = {98},
	year = {1983},
	bdsk-url-1 = {https://doi.org/10.1016/0009-2614(83)80080-3}}

@article{Davidson_1981,
	author = {Davidson, Ernest R. and McMurchie, Larry E. and Day, Sheryl J.},
	date-added = {2020-09-01 13:17:55 +0200},
	date-modified = {2020-09-01 13:17:55 +0200},
	doi = {10.1063/1.440954},
	file = {/Users/loos/Zotero/storage/BWUPHNX4/Davidson et al. - 1981 - The iBi sub iKi sub method Applica.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = may,
	number = {10},
	pages = {5491--5496},
	shorttitle = {The {{{\emph{B}}}} {\textsubscript{ }}{{{\textsubscript{{\emph{K}}}}}}{\textsubscript{ }} Method},
	title = {The {{{\emph{B}}}} {\textsubscript{ }}{{{\textsubscript{{\emph{K}}}}}}{\textsubscript{ }} Method: {{Application}} to Methylene},
	volume = {74},
	year = {1981},
	bdsk-url-1 = {https://doi.org/10.1063/1.440954}}

@article{Nitzsche_1978b,
	abstract = {A b initio SCF-CI calculations have been performed on several states of N-methylacetamide near the ground-state equilibrium geometry. The 3 m * state is predicted to lie about 0.5-0.6 eV above the 3 n \textasciitilde{} s*tate. The 3 n \textasciitilde{} s*tate is expected to lie about 0.2-0.3 eV below the experimental l n r * state at 5.5 eV. The I K K * , IK\textasciitilde{}P,,and ln3p configurations are predicted to be strongly mixed, giving three states of large oscillator strength in the region of the broad V band of the absorption spectrum.},
	author = {Nitzsche, Larry E. and Davidson, Ernest R.},
	date-added = {2020-09-01 13:17:49 +0200},
	date-modified = {2020-09-01 13:17:49 +0200},
	doi = {10.1021/ja00491a013},
	file = {/Users/loos/Zotero/storage/DVYMZD27/Nitzsche and Davidson - 1978 - Ab initio calculation of some vertical excitation .pdf},
	issn = {0002-7863},
	journal = {J. Am. Chem. Soc.},
	language = {en},
	month = nov,
	number = {23},
	pages = {7201--7204},
	title = {Ab Initio Calculation of Some Vertical Excitation Energies of {{N}}-Methylacetamide},
	volume = {100},
	year = {1978},
	bdsk-url-1 = {https://doi.org/10.1021/ja00491a013}}

@article{LiManni_2013,
	abstract = {A new multiconfigurational quantum chemical method, SplitGAS, is presented. The configuration interaction expansion, generated from a generalized active space, GAS, wave function is split in two parts, a principal part containing the most relevant configurations and an extended part containing less relevant, but not negligible, configurations. The partition is based on an orbital criterion. The SplitGAS method has been employed to study the HF, N2, and Cr2 molecules. The results on these systems, especially on the challenging, multiconfigurational Cr2 molecule, are satisfactory. While SplitGAS is comparable with the GASSCF method in terms of memory requirements, it performs better than the complete active space method followed by second-order perturbation theory, CASPT2, in terms of equilibrium bond length, dissociation energy, and vibrational properties.},
	author = {Li Manni, Giovanni and Ma, Dongxia and Aquilante, Francesco and Olsen, Jeppe and Gagliardi, Laura},
	date-added = {2020-09-01 13:17:43 +0200},
	date-modified = {2020-09-01 13:17:43 +0200},
	doi = {10.1021/ct400046n},
	file = {/Users/loos/Zotero/storage/TKY5BQKF/Li Manni et al. - 2013 - SplitGAS Method for Strong Correlation and the Cha.pdf},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	month = aug,
	number = {8},
	pages = {3375-3384},
	title = {{{SplitGAS Method}} for {{Strong Correlation}} and the {{Challenging Case}} of {{Cr}} {\textsubscript{2}}},
	volume = {9},
	year = {2013},
	bdsk-url-1 = {https://doi.org/10.1021/ct400046n}}

@article{Gershgorn_1968,
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	date-added = {2020-09-01 13:17:05 +0200},
	date-modified = {2020-09-01 13:17:05 +0200},
	doi = {10.1002/qua.560020603},
	file = {/Users/loos/Zotero/storage/VPC9E83K/Gershgorn and Shavitt - 1968 - An application of perturbation theory ideas in con.pdf},
	issn = {0020-7608, 1097-461X},
	journal = {Int. J. Quantum Chem.},
	language = {en},
	month = nov,
	number = {6},
	pages = {751--759},
	title = {An Application of Perturbation Theory Ideas in Configuration Interaction Calculations},
	volume = {2},
	year = {1968},
	bdsk-url-1 = {https://doi.org/10.1002/qua.560020603}}

@article{Malrieu_1985,
	abstract = {The theory of effective Hamiltonians is well established. However, limitations appear in its applicability for many problems in molecular physics and quantum chemistry. The standard effective Hamiltonians may become strongly non-Hermitian when there is a large coupling between the model space, in which they are defined, and the outer space Moreover, in the presence of intruder states, discontinuities appear in the matrix elements of these effective Hamiltonians as a function of the internuclear distances. To solve these difficulties, a new class of effective Hamiltonians (called intermediate Hamiltonians) is presented; only one part of their roots are exact eigen-energies of the full Hamiltonian. The theory of these intermediate Hamiltonians is presented by means of a new wave-operator R which is the analogue of the wave-operator Omega in the theory of effective Hamiltonians. Solutions are obtained by a generalised degenerate perturbation theory (GDPT) and by iterative procedures. Two model systems are numerically solved which demonstrate the good convergence properties of GDPT with respect to standard degenerate perturbation theory (DPT). Continuity of the solutions is also checked in the presence of an intruder state.},
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	date-added = {2020-09-01 13:10:57 +0200},
	date-modified = {2020-09-01 13:19:11 +0200},
	doi = {10.1088/0305-4470/18/5/014},
	journal = {J. Phys. A: Math. Theor.},
	month = {apr},
	number = {5},
	pages = {809--826},
	publisher = {{IOP} Publishing},
	title = {Intermediate Hamiltonians as a new class of effective Hamiltonians},
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	volume = {18},
	year = 1985,
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@article{Dvorak_2019b,
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	date-added = {2020-09-01 12:56:52 +0200},
	date-modified = {2020-09-01 12:57:50 +0200},
	doi = {10.1103/PhysRevMaterials.3.070801},
	journal = {Phys. Rev. Mat.},
	pages = {070801(R)},
	title = {Quantum embedding theory in the screened Coulomb interaction: Combining configuration interaction with $GW$/BSE},
	volume = {3},
	year = {2019},
	bdsk-url-1 = {https://doi.org/10.1103/PhysRevB.99.115134}}

@article{Dvorak_2019a,
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	date-added = {2020-09-01 12:55:55 +0200},
	date-modified = {2020-09-01 12:56:40 +0200},
	doi = {10.1103/PhysRevB.99.115134},
	journal = {Phys. Rev. B},
	pages = {115134},
	title = {Dynamical configuration interaction: Quantum embedding that combines wave functions and Green's functions},
	volume = {99},
	year = {2019},
	bdsk-url-1 = {https://doi.org/10.1103/PhysRevB.99.115134}}

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	issue = {10},
	journal = {Phys. Rev. B},
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	numpages = {0},
	pages = {4274--4298},
	publisher = {American Physical Society},
	title = {Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism},
	url = {https://link.aps.org/doi/10.1103/PhysRevB.13.4274},
	volume = {13},
	year = {1976},
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	number = {8},
	pages = {567 - 571},
	title = {The gradient approximation to the exchange-correlation energy functional: A generalization that works},
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@article{Teh_2019,
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@article{Lowdin_1963,
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@phdthesis{Rebolini_PhD,
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@article{Baumeier_2012a,
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@misc{QuAcK,
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@article{Loos_2018a,
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@article{Albrecht_1997,
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	publisher = {American Physical Society},
	title = {Ab initio Calculation of the Quasiparticle Spectrum and Excitonic Effects in ${\mathrm{Li}}_{2}$O},
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@article{Almlof_1991,
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@article{Angeli_2012,
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	date-added = {2020-05-18 21:40:28 +0200},
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@article{Azarias_2017,
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	pages = {6122-6134},
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@article{Barth_1995,
	abstract = {A recently derived approximation scheme for the polarisation propagator has been applied in a study of discrete K-shell excitations in N2 and CO. The new scheme referred to as second-order algebraic diagrammatic construction (ADC(2)) provides a direct approach to excitation energies and transition moments and gives a consistent second-order and first-order treatment for transitions to singly and doubly excited states, respectively. The essential computational requisite is a Hermitean eigenvalue problem in the space of single and double excitations on the Hartree-Fock ground state. Spin-free decoupled ADC(2) working equations for the singlet-singlet and singlet-triplet transitions have been formulated and employed. As the only additional approximation, the mixing between configurations with a different number of excited core-level electrons has been neglected. The calculated excitation energies of both the core-valence and core-Rydberg transitions are in very good agreement with the experimental data and are distinctly improved with respect to previous theoretical work, including extended configuration interaction treatments. The authors emphasise the accuracy achieved for the oscillator strengths which yield a very satisfactory description for the intensity ratios of the dipole-allowed transitions. The absolute dipole oscillator strengths are in excellent accord with the experimental values of Kay et al. (1977).},
	author = {A. Barth and J. Schirmer},
	date-added = {2020-05-18 21:40:28 +0200},
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	publisher = {{IOP} Publishing},
	title = {Theoretical Core-level Excitation Spectra of N$_2$ and CO by a new Polarisation Propagator Method},
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@article{Beigi_2003,
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	title = {Excited-State Forces within a First-Principles Green's Function Formalism},
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@article{Benedict_1998,
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	title = {Optical Absorption of Insulators and the Electron-Hole Interaction: An Ab Initio Calculation},
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@article{Bernardi_1996,
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	title = {Self-Energy Effects on the Surface-State Energies of H-Si(111)1\ifmmode\times\else\texttimes\fi{}1},
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@article{Blase_1995,
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@article{Blase_2011a,
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@article{Blase_2018,
	author = {Blase, Xavier and Duchemin, Ivan and Jacquemin, Denis},
	date-added = {2020-05-18 21:40:28 +0200},
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	title = {The Bethe--Salpeter equation in chemistry: relations with TD-DFT{,} applications and challenges},
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@article{Botti_2004,
	author = {Botti, Silvana and Sottile, Francesco and Vast, Nathalie and Olevano, Valerio and Reining, Lucia and Weissker, Hans-Christian and Rubio, Angel and Onida, Giovanni and Del Sole, Rodolfo and Godby, R. W.},
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	publisher = {American Physical Society},
	title = {Long-Range Contribution to the Exchange-Correlation Kernel of Time-Dependent Density Functional Theory},
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	year = {2004},
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@article{Bredas_2014,
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	journal = {Mater. Horiz.},
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	number = {1},
	pages = {17-19},
	title = {Mind the Gap!},
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	year = {2014},
	bdsk-url-1 = {https://doi.org/10.1039/C3MH00098B}}

@article{Bruneval_2008,
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@article{Schirmer_1982,
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	journal = PRA,
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	volume = 26,
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@article{Schirmer_1991,
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@article{Schirmer_2004d,
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@book{Schirmer_2018,
	author = {Jochen Schirmer},
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	year = {2018}}

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	title = {Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals},
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	volume = {135},
	year = {2011},
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@article{Seeger_1977,
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	journal = {Phys. Rev.},
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	pages = {708--714},
	publisher = {American Physical Society},
	title = {Many-Particle Derivation of the Effective-Mass Equation for the Wannier Exciton},
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	year = {1966},
	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRev.144.708},
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	doi = {10.1103/PhysRevLett.51.1888},
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	month = {Nov},
	numpages = {0},
	pages = {1888--1891},
	publisher = {American Physical Society},
	title = {Density-Functional Theory of the Energy Gap},
	url = {https://link.aps.org/doi/10.1103/PhysRevLett.51.1888},
	volume = {51},
	year = {1983},
	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.51.1888},
	bdsk-url-2 = {https://doi.org/10.1103/PhysRevLett.51.1888}}

@article{Sharifzadeh_2013,
	author = {Sharifzadeh, Sahar and Darancet, Pierre and Kronik, Leeor and Neaton, Jeffrey B.},
	date-added = {2020-05-18 21:40:28 +0200},
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	journal = {J. Phys. Chem. Lett.},
	number = {13},
	pages = {2197-2201},
	title = {Low-Energy Charge-Transfer Excitons in Organic Solids from First-Principles: The Case of Pentacene},
	url = {https://doi.org/10.1021/jz401069f},
	volume = {4},
	year = {2013},
	bdsk-url-1 = {https://doi.org/10.1021/jz401069f}}

@article{Sottile_2003,
	author = {Francesco Sottile and Valerio Olevano and Lucia Reining},
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	doi = {10.1103/PhysRevLett.91.056402},
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	pages = {056402},
	title = {Parameter-Free Calculation of Response Functions in Time-Dependent Density-Functional Theory},
	volume = {91},
	year = {2003},
	bdsk-url-1 = {https://doi.org/10.1103/PhysRevLett.91.056402}}

@article{Stan_2009,
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	doi = {10.1063/1.3089567},
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	issn = {0021-9606, 1089-7690},
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	language = {en},
	month = mar,
	number = {11},
	pages = {114105},
	title = {Levels of Self-Consistency in the {{GW}} Approximation},
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	year = {2009},
	bdsk-url-1 = {https://dx.doi.org/10.1063/1.3089567}}

@article{Stein_2009,
	author = {Stein, Tamar and Kronik, Leeor and Baer, Roi},
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	title = {Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory},
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	year = {2009},
	bdsk-url-1 = {https://doi.org/10.1021/ja8087482}}

@article{Stein_2010,
	author = {Tamar Stein and Helen Eisenberg and Leeor Kronik and Roi Baer},
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	title = {Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method},
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	year = {2010},
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@article{Stein_2012,
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	numpages = {0},
	pages = {290--294},
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	title = {Dynamical Correlation Effects on the Quasiparticle Bloch States of a Covalent Crystal},
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@article{Trofimov_1997,
	abstract = {The electronic excitation spectrum of pyrrole is studied using a polarization propagator method referred to as the second-order algebraic-diagrammatic construction (ADC(2)), along with a simple model for vibrational excitation accounting for all totally symmetric modes. The method describes the optical absorption profile of pyrrole with an expected accuracy of 0.2 -- 0.4 eV for the vertical excitation energies. The vibrational analysis provides for detailed additional spectroscopic information. In the singlet spectrum, besides the ns, np and nd (n = 3,4) Rydberg excitations, three π-π∗ valence transitions, V′(1A1), V(1B2) and V(1A1) can clearly be distinguished. No evidence is found for Rydberg-valence interaction near the equilibrium geometry. Substantial vibrational widths and distinct vibrational excitation patterns are predicted for the Rydberg series converging to the first and second ionization thresholds. Some new assignments of major spectral features are proposed. The long-wave absorption maximum in the 5.6 -- 6.6. eV region is explained exclusively by the presence of Rydberg transitions, while the most intense absorption in the short-wave band system (7.0 -- 8.3 ev) predominantly originates from the V(1B2) and V(1A1) valence transitions.},
	author = {A.B. Trofimov and J. Schirmer},
	date-added = {2020-05-18 21:40:28 +0200},
	date-modified = {2020-05-18 21:40:28 +0200},
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	number = {2},
	pages = {153--170},
	title = {Polarization Propagator Study of Electronic Excitation in key Heterocyclic Molecules I. Pyrrole},
	url = {http://www.sciencedirect.com/science/article/pii/S0301010496003035},
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	year = {1997},
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@article{Trofimov_1997b,
	abstract = {The electronic spectrum of furan is investigated theoretically beyond the previous vertical-electronic description. A polarization propagator method referred to as second-order algebraic-diagrammatic construction (ADC(2)) has been used in the electronic structure calculations. The vibrational excitation accompanying the electronic transitions is described with the aid of a linear electron-vibrational coupling model. The spectral information thereby obtained permits extensive comparison with experiment. The average accuracy of the present method, estimated by comparing adiabatic transition energies, is better than 0.4 eV. Only for the lowest π-π∗ valance transition, V′(1A1) and V′(1B2), and for the Rydberg excitations agree The results for the other π-π∗ valence transitions, V(1B2), and for the Rydberg excitations agree well with findings of previous experimental and theoretical work. A (multistate) vibronic coupling effect involving the V′(1A1) and V(1B2) valence transitions and the 3s(1A2 Rydberg excitation is suggested as the reason for the highly diffuse character of the 5.7--6.7 eV photoabsorption band.},
	author = {A.B. Trofimov and J. Schirmer},
	date-added = {2020-05-18 21:40:28 +0200},
	date-modified = {2020-05-18 21:40:28 +0200},
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	issn = {0301-0104},
	journal = {Chem. Phys.},
	number = {2},
	pages = {175--190},
	title = {Polarization Propagator Study of Electronic Excitation in key Heterocyclic Molecules II. Furan},
	url = {http://www.sciencedirect.com/science/article/pii/S0301010497002565},
	volume = {224},
	year = {1997},
	bdsk-url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010497002565},
	bdsk-url-2 = {https://doi.org/10.1016/S0301-0104(97)00256-5}}

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	journal = {Phys. Rev. B},
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	numpages = {5},
	pages = {115104},
	publisher = {American Physical Society},
	title = {GW quasiparticle spectra from occupied states only},
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	volume = {81},
	year = {2010},
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	title = {Evaluation of $\mathit{GW}$ Approximations for the Self-Energy of a Hubbard Cluster},
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@article{Vinson_2011,
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	doi = {10.1103/PhysRevB.83.115106},
	issue = {11},
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	month = {Mar},
	numpages = {7},
	pages = {115106},
	publisher = {American Physical Society},
	title = {Bethe-Salpeter equation calculations of core excitation spectra},
	url = {https://link.aps.org/doi/10.1103/PhysRevB.83.115106},
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	year = {2011},
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	title = {Efficient Approach to Time-Dependent Density-Functional Perturbation Theory for Optical Spectroscopy},
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	volume = {96},
	year = {2006},
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	number = {2},
	pages = {306-312},
	title = {Toward GW Calculations on Thousands of Atoms},
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	year = {2018},
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	month = {Aug},
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@article{Yin_2013,
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	doi = {10.1103/PhysRevX.3.021011},
	issue = {2},
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	month = {May},
	numpages = {20},
	pages = {021011},
	publisher = {American Physical Society},
	title = {Correlation-Enhanced Electron-Phonon Coupling: Applications of $GW$ and Screened Hybrid Functional to Bismuthates, Chloronitrides, and Other High-${T}_{c}$ Superconductors},
	url = {https://link.aps.org/doi/10.1103/PhysRevX.3.021011},
	volume = {3},
	year = {2013},
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@article{Zhang_2013,
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@article{Ziaei_2016,
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@misc{MRCC,
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@incollection{Hattig_2005c,
	author = {Christof H{\"a}ttig},
	booktitle = {Response Theory and Molecular Properties (A Tribute to Jan Linderberg and Poul J{\o}rgensen)},
	date-added = {2020-02-08 14:52:12 +0100},
	date-modified = {2020-02-08 14:52:20 +0100},
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	issn = {0065-3276},
	pages = {37--60},
	publisher = {Academic Press},
	series = {Advances in Quantum Chemistry},
	title = {Structure Optimizations for Excited States with Correlated Second-Order Methods: CC2 and ADC(2)},
	url = {http://www.sciencedirect.com/science/article/pii/S0065327605500030},
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@article{Psi4,
	author = {Parrish, Robert M. and Burns, Lori A. and Smith, Daniel G. A. and Simmonett, Andrew C. and DePrince, A. Eugene and Hohenstein, Edward G. and Bozkaya, U{\u g}ur and Sokolov, Alexander Yu. and Di Remigio, Roberto and Richard, Ryan M. and Gonthier, J{\'e}r{\^o}me F. and James, Andrew M. and McAlexander, Harley R. and Kumar, Ashutosh and Saitow, Masaaki and Wang, Xiao and Pritchard, Benjamin P. and Verma, Prakash and Schaefer, Henry F. and Patkowski, Konrad and King, Rollin A. and Valeev, Edward F. and Evangelista, Francesco A. and Turney, Justin M. and Crawford, T. Daniel and Sherrill, C. David},
	date-added = {2020-02-08 14:50:26 +0100},
	date-modified = {2020-02-08 14:50:26 +0100},
	doi = {10.1021/acs.jctc.7b00174},
	eprint = {https://doi.org/10.1021/acs.jctc.7b00174},
	journal = {J. Chem. Theory Comput.},
	note = {PMID: 28489372},
	number = {7},
	pages = {3185--3197},
	title = {Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability},
	url = {https://doi.org/10.1021/acs.jctc.7b00174},
	volume = {13},
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	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.7b00174}}

@article{Harding_2008,
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	title = {High-Accuracy Extrapolated ab Initio Thermochemistry. III. Additional Improvements and Overview},
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	year = {2008},
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@article{dalton,
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	date-added = {2020-01-26 13:32:47 +0100},
	date-modified = {2020-01-26 13:32:47 +0100},
	doi = {10.1002/wcms.1172},
	issn = {1759-0884},
	journal = {WIREs Comput. Mol. Sci.},
	number = {3},
	pages = {269--284},
	title = {The Dalton Quantum Chemistry Program System},
	url = {http://dx.doi.org/10.1002/wcms.1172},
	volume = {4},
	year = {2014},
	bdsk-url-1 = {http://dx.doi.org/10.1002/wcms.1172}}

@article{Chr95,
	abstract = {An approximate coupled cluster singles and doubles model is presented, denoted CC2. The \{CC2\} total energy is of second-order M{\o}ller-Plesset perturbation theory (MP2) quality. The \{CC2\} linear response function is derived. Unlike MP2, excitation energies and transition moments can be obtained in CC2. A hierarchy of coupled cluster models, CCS, CC2, CCSD, CC3, \{CCSDT\} etc., is presented where \{CC2\} and \{CC3\} are approximate coupled cluster models defined by similar approximations. Higher levels give increased accuracy at increased computational effort. The scaling of CCS, CC2, CCSD, \{CC3\} and \{CCSDT\} is N4, N5, N6, \{N7\} and N8, respectively where N is th the number of orbitals. Calculations on Be, \{N2\} and \{C2H4\} are performed and results compared with those obtained in the second-order polarization propagator approach SOPPA. },
	author = {Ove Christiansen and Henrik Koch and Poul J{\o}rgensen},
	date-added = {2020-01-26 13:24:49 +0100},
	date-modified = {2020-01-26 13:24:49 +0100},
	doi = {http://dx.doi.org/10.1016/0009-2614(95)00841-Q},
	issn = {0009-2614},
	journal = {Chem. Phys. Lett.},
	pages = {409--418},
	title = {The Second-Order Approximate Coupled Cluster Singles and Doubles Model CC2},
	url = {http://www.sciencedirect.com/science/article/pii/000926149500841Q},
	volume = {243},
	year = {1995},
	bdsk-url-1 = {http://www.sciencedirect.com/science/article/pii/000926149500841Q},
	bdsk-url-2 = {http://dx.doi.org/10.1016/0009-2614(95)00841-Q}}

@article{Furche_2005,
	author = {Filipp Furche and Troy {Van Voorhis}},
	date-added = {2020-01-26 11:09:36 +0100},
	date-modified = {2020-02-05 20:54:14 +0100},
	doi = {10.1063/1.1884112},
	journal = {J. Chem. Phys.},
	pages = {164106},
	title = {Fluctuation-Dissipation Theorem Density-Functional Theory},
	volume = {122},
	year = {2005},
	bdsk-url-1 = {https://doi.org/10.1063/1.1884112}}

@article{Toulouse_2009,
	author = {Julien Toulouse and Iann C. Gerber and Georg Jansen and Andreas Savin and Janos G. Angyan},
	date-added = {2020-01-26 11:06:08 +0100},
	date-modified = {2020-01-26 11:06:08 +0100},
	doi = {10.1103/PhysRevLett.102.096404},
	journal = {Phys. Rev. Lett.},
	pages = {096404},
	title = {Adiabatic-Connection Fluctuation-Dissipation Density-Functional Theory Based on Range Separation},
	volume = {102},
	year = {2009},
	bdsk-url-1 = {https://doi.org/10.1103/PhysRevLett.102.096404}}

@article{Toulouse_2010,
	author = {Julien Toulouse and Wuming Zhu and Janos G. Angyan and Andreas Savin},
	date-added = {2020-01-26 11:00:55 +0100},
	date-modified = {2020-02-05 21:01:31 +0100},
	doi = {10.1103/PhysRevA.82.032502},
	journal = {Phys. Rev. A},
	pages = {032502},
	title = {Range-Separated Density-Functional Theory With the Random-Phase Approximation: Detailed Formalism and Illustrative Applications},
	volume = {82},
	year = {2010},
	bdsk-url-1 = {https://doi.org/10.1103/PhysRevA.82.032502}}

@article{Angyan_2011,
	author = {J. G. Angyan and R.-F. Liu and J. Toulouse and G. Jansen},
	date-added = {2020-01-25 14:20:51 +0100},
	date-modified = {2020-01-25 14:23:02 +0100},
	doi = {10.1021/ct200501r},
	journal = {J. Chem. Theory Comput.},
	pages = {3116--3130},
	title = {Correlation Energy Expressions from the Adiabatic-Connection Fluctuation Dissipation Theorem Approach},
	volume = {7},
	year = {2011},
	bdsk-url-1 = {https://doi.org/10.1021/ct200501r}}

@article{Ghosh_2018,
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	number = {15},
	pages = {7249--7292},
	title = {Combining Wave Function Methods with Density Functional Theory for Excited States},
	volume = {118},
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@incollection{Grimme_2004a,
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	booktitle = {Reviews in Computational Chemistry},
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	editor = {Kenny B. Lipkowitz and Raima Larter and Thomas R. Cundari},
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	publisher = {{John Wiley \& Sons, Inc.}},
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	volume = {20},
	year = {2004}}

@article{Gonzales_2012,
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	pages = {28--51},
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@article{Holzer_2018b,
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	volume = {149},
	year = {2018},
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@book{Schuck_Book,
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	doi = {10.1103/PhysRev.84.1232},
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	date-added = {2020-01-04 19:34:17 +0100},
	date-modified = {2020-01-04 19:34:24 +0100},
	editor = {S. K. Ghosh and P. K. Chattaraj},
	note = {preprint at http://arxiv.org/abs/1304.1314},
	pages = {367-390},
	publisher = {CRC Press},
	series = {Concepts and Methods in Modern Theoretical Chemistry Vol. 1},
	title = {Electronic excitation energies of molecular systems from the Bethe-Salpeter equation: Example of the H$_2$ molecule},
	year = {2013}}

@article{Strinati_1982b,
	author = {G. Strinati},
	date-added = {2020-01-03 21:01:54 +0100},
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	doi = {10.1103/PhysRevLett.49.1519},
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@article{Strinati_1984,
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	doi = {10.1103/PhysRevB.29.5718},
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@article{Loos_2019b,
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	doi = {10.1002/cptc.201900070},
	journal = {ChemPhotoChem},
	pages = {684--696},
	title = {Evaluating 0-0 Energies with Theoretical Tools: a Short Review},
	volume = {3},
	year = {2019},
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@article{Furche_2002,
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	date-added = {2020-01-03 20:51:01 +0100},
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	doi = {10.1063/1.1508368},
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	title = {Adiabatic Time-Dependent Density Functional Methods for Excited State Properties},
	volume = {117},
	year = {2002},
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@article{Roca-Sanjuan_2011,
	author = {Daniel {Roca-Sanjuan} and Mickael G. Delcey and Isabelle Navizet and Nicolas Ferre and Ya-Jun Liu and Roland Lindh},
	date-added = {2020-01-03 20:42:01 +0100},
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	journal = {J. Chem. Theory Comput.},
	pages = {4060--4069},
	title = {Chemiluminescence and Fluorescence States of a Small Model for Coelenteramide and Cypridina Oxyluciferin: A CASSCF/CASPT2 Study},
	volume = {7},
	year = {2011},
	bdsk-url-1 = {https://doi.org/10.1021/ct2004758}}

@article{Navizet_2011,
	author = {Isabelle Navizet and Ya-Jun Liu and Nicolas Ferre and Daniel {Roca-Sanjun} and Roland Lindh},
	date-added = {2020-01-03 20:37:10 +0100},
	date-modified = {2020-01-03 20:38:29 +0100},
	doi = {10.1002/cphc.201100504},
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	pages = {3064--3076},
	title = {The Chemistry of Bioluminescence: An Analysis of Chemical Functionalities},
	volume = {12},
	year = {2011},
	bdsk-url-1 = {https://doi.org/10.1002/cphc.201100504}}

@article{Gell-Mann_1957,
	author = {Gell-Mann, Murray and Brueckner, Keith A.},
	date-added = {2020-01-03 12:00:38 +0100},
	date-modified = {2020-01-03 12:00:43 +0100},
	doi = {10.1103/PhysRev.106.364},
	journal = {Phys. Rev.},
	number = {2},
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	pages = {364--368},
	publisher = {American Physical Society},
	title = {Correlation Energy of an Electron Gas at High Density},
	volume = {106},
	year = {1957},
	bdsk-url-1 = {http://dx.doi.org/10.1103/PhysRev.106.364}}

@article{Sawada_1957a,
	author = {Sawada, Katuro},
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	doi = {10.1103/PhysRev.106.372},
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	number = {2},
	numpages = {11},
	pages = {372--383},
	publisher = {American Physical Society},
	title = {Correlation Energy of an Electron Gas at High Density},
	volume = {106},
	year = {1957},
	bdsk-url-1 = {http://dx.doi.org/10.1103/PhysRev.106.372}}

@article{Sawada_1957b,
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@book{Martin_2016,
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	publisher = {Cambridge University Press},
	title = {Interacting Electrons: Theory and Computational Approaches},
	year = {2016}}

@article{Abrams_2005,
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	volume = {412},
	year = {2005},
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@article{Alam_2016,
	author = {Alam, Md. Mehboob and Knecht, Stefan and Fromager, Emmanuel},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1103/PhysRevA.94.012511},
	file = {/Users/loos/Zotero/storage/33GM5I2K/Alam et al. - 2016 - Ghost-interaction correction in ensemble density-f.pdf},
	issn = {2469-9926, 2469-9934},
	journal = {Phys. Rev. A},
	language = {en},
	month = jul,
	number = {1},
	pages = {012511},
	title = {Ghost-Interaction Correction in Ensemble Density-Functional Theory for Excited States with and without Range Separation},
	volume = {94},
	year = {2016},
	bdsk-url-1 = {https://doi.org/10.1103/PhysRevA.94.012511}}

@article{Alam_2017,
	author = {Alam, Md. Mehboob and Deur, Killian and Knecht, Stefan and Fromager, Emmanuel},
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	title = {Toward a {{Mechanistic Understanding}} of the {{Photochromism}} of {{Dimethyldihydropyrenes}}},
	volume = {72},
	year = {2007},
	bdsk-url-1 = {https://doi.org/10.1021/jo070452v}}

@article{Bomble_2004,
	author = {Bomble, Yannick J. and Sattelmeyer, Kurt W. and Stanton, John F. and Gauss, J\"urgen},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.1780159},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = sep,
	number = {11},
	pages = {5236-5240},
	title = {On the Vertical Excitation Energy of Cyclopentadiene},
	volume = {121},
	year = {2004},
	bdsk-url-1 = {https://doi.org/10.1063/1.1780159}}

@article{Booth_2009,
	author = {Booth, George H. and Thom, Alex J. W. and Alavi, Ali},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.3193710},
	file = {Full Text PDF:/home/scemama/Dropbox/Zotero/storage/2MNQC3DS/Booth et al. - 2009 - Fermion Monte Carlo without fixed nodes A game of.pdf:application/pdf;JChemPhys_131_054106.pdf:/home/scemama/Dropbox/Zotero/storage/AYB9I4U9/JChemPhys_131_054106.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/U56UGSZM/Booth et al. - 2009 - Fermion Monte Carlo without fixed nodes A game of.html:text/html},
	issn = {0021-9606},
	journal = {J. Chem. Phys.},
	month = aug,
	number = {5},
	pages = {054106},
	shorttitle = {Fermion {Monte} {Carlo} without fixed nodes},
	title = {Fermion {Monte} {Carlo} without fixed nodes: {A} game of life, death, and annihilation in {Slater} determinant space},
	url = {http://aip.scitation.org/doi/full/10.1063/1.3193710},
	urldate = {2017-11-13},
	volume = {131},
	year = {2009},
	bdsk-url-1 = {http://aip.scitation.org/doi/full/10.1063/1.3193710},
	bdsk-url-2 = {http://dx.doi.org/10.1063/1.3193710}}

@article{Booth_2011,
	author = {Booth, George H. and Cleland, Deidre and Thom, Alex J. W. and Alavi, Ali},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.3624383},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = aug,
	number = {8},
	pages = {084104},
	shorttitle = {Breaking the Carbon Dimer},
	title = {Breaking the Carbon Dimer: {{The}} Challenges of Multiple Bond Dissociation with Full Configuration Interaction Quantum {{Monte Carlo}} Methods},
	volume = {135},
	year = {2011},
	bdsk-url-1 = {https://doi.org/10.1063/1.3624383}}

@article{Borgoo_2015,
	abstract = {This expression gives the difference between an excitation energy E1 - E0 and the corresponding Kohn\textendash{}Sham orbital energy difference $\epsilon$1 - $\epsilon$0 as a partial derivative of the exchange-correlation energy of an ensemble of states Exc,w[$\rho$]. Through Lieb maximisation, on input full-CI density functions, the exchange-correlation energy is evaluated accurately and the partial derivative is evaluated numerically using finite difference. The equality is studied numerically for different geometries of the H2 molecule and different ensemble weights. We explore the adiabatic connection for the ensemble exchange-correlation energy. The latter may prove useful when modelling the unknown weight dependence of the exchange-correlation energy.},
	address = {Athens, Greece},
	author = {Borgoo, Alex and Teale, Andy M. and Helgaker, Trygve},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.4938857},
	file = {/Users/loos/Zotero/storage/HRM8DPU6/Borgoo et al. - 2015 - Excitation energies from ensemble DFT.pdf},
	journal = {AIP Conf. Proc.},
	language = {en},
	pages = {090049},
	title = {Excitation Energies from Ensemble {{DFT}}},
	volume = {1702},
	year = {2015},
	bdsk-url-1 = {https://doi.org/10.1063/1.4938857}}

@article{Boschen_2014,
	author = {Boschen, Jeffery S. and Theis, Daniel and Ruedenberg, Klaus and Windus, Theresa L.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1007/s00214-013-1425-x},
	issn = {1432-881X, 1432-2234},
	journal = {Theor. Chem. Acc.},
	language = {en},
	month = feb,
	number = {2},
	title = {Accurate Ab Initio Potential Energy Curves and Spectroscopic Properties of the Four Lowest Singlet States of {{C2}}},
	volume = {133},
	year = {2014},
	bdsk-url-1 = {https://doi.org/10.1007/s00214-013-1425-x}}

@article{Bouabca_2009,
	author = {Bouab{\c c}a, Thomas and Ben Amor, Nadia and Maynau, Daniel and Caffarel, Michel},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.3086023},
	file = {/Users/loos/Zotero/storage/3KDG45R5/Bouab{\c c}a et al. - 2009 - A study of the fixed-node error in quantum Monte C.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = mar,
	number = {11},
	pages = {114107},
	shorttitle = {A Study of the Fixed-Node Error in Quantum {{Monte Carlo}} Calculations of Electronic Transitions},
	title = {A Study of the Fixed-Node Error in Quantum {{Monte Carlo}} Calculations of Electronic Transitions: {{The}} Case of the Singlet N$\rightarrow\pi{_\ast}$ ({{CO}}) Transition of the Acrolein},
	volume = {130},
	year = {2009},
	bdsk-url-1 = {https://doi.org/10.1063/1.3086023}}

@incollection{Bressanini_2001,
	author = {D. Bressanini and D. M. Ceperley and P. Reynolds},
	booktitle = {Recent Advances in Quantum Monte Carlo Methods},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	editor = {W. A. {Lester Jr.} and S. M. Rothstein and S. Tanaka},
	publisher = {World Scientfic},
	title = {What do we know about wave function nodes?},
	volume = {2},
	year = {2001}}

@article{Bressanini_2005a,
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	title = {Unexpected Symmetry in the Nodal Structure of the He Atom},
	volume = {95},
	year = {2005}}

@article{Bressanini_2005b,
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	journal = {J. Chem. Phys.},
	pages = {204109},
	title = {An investigation of nodal structures and the construction of trial wave functions},
	volume = {123},
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@article{Bressanini_2008,
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	journal = {J. Chem. Phys.},
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	title = {On the nodal structure of single-particle approximation based atomic wave functions},
	volume = {129},
	year = {2008}}

@article{Bressanini_2012,
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	journal = {Phys. Rev. B},
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	doi = {10.1039/a906523g},
	issn = {1364-5447},
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	number = {2},
	pages = {211--218},
	publisher = {Royal Society of Chemistry (RSC)},
	title = {Periodic trends in the diatomic monoxides and monosulfides of the 3d transition metals},
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	year = {2000},
	bdsk-url-1 = {http://dx.doi.org/10.1039/a906523g}}

@article{Budzak_2017,
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	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	journal = {J. Chem. Theory Comput.},
	pages = {6237--6252},
	title = {Accurate Excited-State Geometries: a CASPT2 and Coupled-Cluster Reference Database for Small Molecules},
	volume = {13},
	year = {2017}}

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	date-modified = {2020-01-01 21:36:51 +0100},
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	issn = {0009-2614},
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	number = {4},
	pages = {241 - 244},
	title = {Correlated wave functions for the ground state of the atoms Li through Kr},
	url = {http://www.sciencedirect.com/science/article/pii/S0009261406010372},
	volume = {428},
	year = {2006},
	bdsk-url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261406010372},
	bdsk-url-2 = {https://doi.org/10.1016/j.cplett.2006.07.027}}

@article{Buendia_2013,
	author = {E. Buend{\'\i}a and F.J. G{\'a}lvez and P. Maldonado and A. Sarsa},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {https://doi.org/10.1016/j.cplett.2012.12.055},
	issn = {0009-2614},
	journal = {Chem. Phys. Lett.},
	number = {Supplement C},
	pages = {12 - 17},
	title = {Quantum Monte Carlo ionization potential and electron affinity for transition metal atoms},
	url = {http://www.sciencedirect.com/science/article/pii/S0009261413000079},
	volume = {559},
	year = {2013},
	bdsk-url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261413000079},
	bdsk-url-2 = {https://doi.org/10.1016/j.cplett.2012.12.055}}

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	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1007/BF00528266},
	issn = {0040-5744, 1432-2234},
	journal = {Theor. Chem. Acc.},
	language = {en},
	number = {3},
	pages = {183-199},
	title = {{{CI}} Method for the Study of General Molecular Potentials},
	volume = {12},
	year = {1968},
	bdsk-url-1 = {https://doi.org/10.1007/BF00528266}}

@article{Buenker_2014,
	author = {Buenker, Robert J. and Phillips, Robin A. and Krebs, Stefan and Liebermann, Heinz-Peter and Alekseyev, Aleksey B. and Funke, Peter},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1007/s00214-014-1468-7},
	file = {Full Text PDF:/home/scemama/Dropbox/Zotero/storage/9C9YFWDL/Buenker et al. - 2014 - The Wuppertal multireference configuration interac.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/8KCIVRJS/10.html:text/html},
	issn = {1432-881X, 1432-2234},
	journal = {Theor. Chem. Acc.},
	language = {en},
	month = apr,
	number = {4},
	pages = {1468},
	title = {The {Wuppertal} multireference configuration interaction ({MRD}-{CI}) program system},
	url = {https://link.springer.com/article/10.1007/s00214-014-1468-7},
	urldate = {2017-11-13},
	volume = {133},
	year = {2014},
	bdsk-url-1 = {https://link.springer.com/article/10.1007/s00214-014-1468-7},
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@article{Bunge_2006,
	author = {Bunge, Carlos F. and Carb{\'o}-Dorca, Ramon},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.2207621},
	file = {Snapshot:/home/scemama/Dropbox/Zotero/storage/SB8DJGT3/1.html:text/html},
	issn = {0021-9606},
	journal = {J. Chem. Phys.},
	month = jul,
	number = {1},
	pages = {014108},
	title = {Select-divide-and-conquer method for large-scale configuration interaction},
	url = {http://aip.scitation.org/doi/abs/10.1063/1.2207621},
	urldate = {2017-11-17},
	volume = {125},
	year = {2006},
	bdsk-url-1 = {http://aip.scitation.org/doi/abs/10.1063/1.2207621},
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@article{Burkatzki_2007,
	author = {Burkatzki, M. and Filippi, C. and Dolg, M.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.2741534},
	issn = {1089-7690},
	journal = {J. Chem. Phys.},
	month = {Jun},
	number = {23},
	pages = {234105},
	publisher = {AIP Publishing},
	title = {Energy-consistent pseudopotentials for quantum Monte Carlo calculations},
	url = {http://dx.doi.org/10.1063/1.2741534},
	volume = {126},
	year = {2007},
	bdsk-url-1 = {http://dx.doi.org/10.1063/1.2741534}}

@article{Burkatzki_2008,
	author = {Burkatzki, M. and Filippi, Claudia and Dolg, M.},
	date-added = {2020-01-01 21:36:51 +0100},
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	doi = {10.1063/1.2987872},
	issn = {1089-7690},
	journal = {J. Chem. Phys.},
	month = {Oct},
	number = {16},
	pages = {164115},
	publisher = {AIP Publishing},
	title = {Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations},
	url = {http://dx.doi.org/10.1063/1.2987872},
	volume = {129},
	year = {2008},
	bdsk-url-1 = {http://dx.doi.org/10.1063/1.2987872}}

@article{Burnett_1993,
	author = {K. Burnett and V. C. Reed and P. L. Knight},
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	date-modified = {2020-01-01 21:36:51 +0100},
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	pages = {561},
	title = {Atoms in ultra-intense laser fields},
	volume = {26},
	year = {1993}}

@article{Bytautas_2009,
	author = {Bytautas, Laimutis and Ruedenberg, Klaus},
	date-added = {2020-01-01 21:36:51 +0100},
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	doi = {10.1016/j.chemphys.2008.11.021},
	issn = {0301-0104},
	journal = {Chem. Phys.},
	month = {Feb},
	number = {1-3},
	pages = {64--75},
	publisher = {Elsevier BV},
	title = {A priori identification of configurational deadwood},
	url = {http://dx.doi.org/10.1016/j.chemphys.2008.11.021},
	volume = {356},
	year = {2009},
	bdsk-url-1 = {http://dx.doi.org/10.1016/j.chemphys.2008.11.021}}

@article{Caffarel_2005,
	author = {Michel Caffarel and Jean-Pierre Daudey and Jean-Louis Heully and Alejandro Ram{\'\i}rez-Sol{\'\i}s},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.2011393},
	journal = {J. Chem. Phys.},
	number = {9},
	pages = {094102},
	title = {Towards accurate all-electron quantum Monte Carlo calculations of transition-metal systems: Spectroscopy of the copper atom},
	url = {https://doi.org/10.1063/1.2011393},
	volume = {123},
	year = {2005},
	bdsk-url-1 = {https://doi.org/10.1063/1.2011393},
	bdsk-url-2 = {http://dx.doi.org/10.1063/1.2011393}}

@article{Caffarel_2007,
	author = {Caffarel, Michel and Hern{\'a}ndez-Lamoneda, Ram{\'o}n and Scemama, Anthony and Ram{\'\i}rez-Sol{\'\i}s, Alejandro},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1103/physrevlett.99.153001},
	issn = {1079-7114},
	journal = {Phys. Rev. Lett.},
	month = {Oct},
	number = {15},
	publisher = {American Physical Society (APS)},
	title = {Multireference Quantum Monte Carlo Study of theO4Molecule},
	url = {http://dx.doi.org/10.1103/PhysRevLett.99.153001},
	volume = {99},
	year = {2007},
	bdsk-url-1 = {http://dx.doi.org/10.1103/PhysRevLett.99.153001},
	bdsk-url-2 = {http://dx.doi.org/10.1103/physrevlett.99.153001}}

@article{Caffarel_2009,
	author = {Caffarel, Michel and Scemama, Anthony and Ram{\'\i}rez-Sol{\'\i}s, Alejandro},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1007/s00214-009-0713-y},
	issn = {1432-2234},
	journal = {Theor. Chem. Acc.},
	month = {Dec},
	number = {3-4},
	pages = {275--287},
	publisher = {Springer Nature},
	title = {The lithium--thiophene interaction: a critical study using highly correlated electronic structure approaches of quantum chemistry},
	url = {http://dx.doi.org/10.1007/s00214-009-0713-y},
	volume = {126},
	year = {2009},
	bdsk-url-1 = {http://dx.doi.org/10.1007/s00214-009-0713-y}}

@article{Caffarel_2010,
	author = {Thomas Bouab\c{c}a and Beno\^{i}t Bra\"{\i}da and Michel Caffarel},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.3457364},
	journal = {J. Chem. Phys.},
	number = {4},
	pages = {044111},
	title = {Multi-Jastrow trial wavefunctions for electronic structure calculations with quantum Monte Carlo},
	url = {https://doi.org/10.1063/1.3457364},
	volume = {133},
	year = {2010},
	bdsk-url-1 = {https://doi.org/10.1063/1.3457364},
	bdsk-url-2 = {http://dx.doi.org/10.1063/1.3457364}}

@article{Caffarel_2014,
	author = {Caffarel, Michel and Giner, Emmanuel and Scemama, Anthony and Ram{\'\i}rez-Sol{\'\i}s, Alejandro},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1021/ct5004252},
	issn = {1549-9626},
	journal = {J. Chem. Theory Comput.},
	month = {Dec},
	number = {12},
	pages = {5286--5296},
	publisher = {American Chemical Society (ACS)},
	title = {Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree--Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2Molecule},
	url = {http://dx.doi.org/10.1021/ct5004252},
	volume = {10},
	year = {2014},
	bdsk-url-1 = {http://dx.doi.org/10.1021/ct5004252}}

@article{Caffarel_2016,
	author = {Caffarel, Michel and Applencourt, Thomas and Giner, Emmanuel and Scemama, Anthony},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.4947093},
	issn = {1089-7690},
	journal = {J. Chem. Phys.},
	month = {Apr},
	number = {15},
	pages = {151103},
	publisher = {AIP Publishing},
	title = {Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule},
	url = {http://dx.doi.org/10.1063/1.4947093},
	volume = {144},
	year = {2016},
	bdsk-url-1 = {http://dx.doi.org/10.1063/1.4947093}}

@inbook{Caffarel_2016b,
	author = {Michel Caffarel and Thomas Applencourt and Emmanuel Giner and Anthony Scemama},
	booktitle = {Recent Progress in Quantum Monte Carlo},
	chapter = {2},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1021/bk-2016-1234.ch002},
	pages = {15-46},
	title = {Using CIPSI Nodes in Diffusion Monte Carlo},
	url = {http://pubs.acs.org/doi/abs/10.1021/bk-2016-1234.ch002},
	year = {2016},
	bdsk-url-1 = {http://pubs.acs.org/doi/abs/10.1021/bk-2016-1234.ch002},
	bdsk-url-2 = {http://dx.doi.org/10.1021/bk-2016-1234.ch002}}

@article{Cai_2000c,
	author = {Zheng-Li Cai and David J. Tozer and Jeffrey R. Reimers},
	date-added = {2020-01-01 21:36:51 +0100},
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	doi = {10.1063/1.1312826},
	journal = {J. Chem. Phys.},
	number = {17},
	pages = {7084--7096},
	title = {Time-Dependent Density-Functional Determination of Arbitrary Singlet and Triplet Excited-State Potential Energy Surfaces: Application to the Water Molecule},
	url = {https://doi.org/10.1063/1.1312826},
	volume = {113},
	year = {2000},
	bdsk-url-1 = {https://doi.org/10.1063/1.1312826}}

@article{Caricato_2010,
	author = {Caricato, M. and Trucks, G. W. and Frisch, M. J. and Wiberg, K. B.},
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	date-modified = {2020-01-01 21:36:51 +0100},
	journal = {J. Chem. Theory Comput.},
	pages = {370--383},
	title = {Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment},
	volume = {6},
	year = 2010}

@article{Carrascal_2015,
	abstract = {This review explains the relationship between density functional theory and strongly correlated models using the simplest possible example, the two-site Hubbard model. The relationship to traditional quantum chemistry is included. Even in this elementary example, where the exact ground-state energy and site occupations can be found analytically, there is much to be explained in terms of the underlying logic and aims of density functional theory. Although the usual solution is analytic, the density functional is given only implicitly. We overcome this difficulty using the Levy\textendash{}Lieb construction to create a parametrization of the exact function with negligible errors. The symmetric case is most commonly studied, but we find a rich variation in behavior by including asymmetry, as strong correlation physics vies with charge-transfer effects. We explore the behavior of the gap and the many-body Green's function, demonstrating the `failure' of the Kohn\textendash{}Sham (KS) method to reproduce the fundamental gap. We perform benchmark calculations of the occupation and components of the KS potentials, the correlation kinetic energies, and the adiabatic connection. We test several approximate functionals (restricted and unrestricted Hartree\textendash{}Fock and Bethe ansatz local density approximation) to show their successes and limitations. We also discuss and illustrate the concept of the derivative discontinuity. Useful appendices include analytic expressions for density functional energy components, several limits of the exact functional (weak- and strong-coupling, symmetric and asymmetric), various adiabatic connection results, proofs of exact conditions for this model, and the origin of the Hubbard model from a minimal basis model for stretched H2.},
	author = {Carrascal, D J and Ferrer, J and Smith, J C and Burke, K},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1088/0953-8984/27/39/393001},
	file = {/Users/loos/Zotero/storage/LRMWNYEQ/Carrascal et al. - 2015 - The Hubbard dimer a density functional case study.pdf},
	issn = {0953-8984, 1361-648X},
	journal = {J. Phys. Condens. Matter},
	language = {en},
	month = oct,
	number = {39},
	pages = {393001},
	shorttitle = {The {{Hubbard}} Dimer},
	title = {The {{Hubbard}} Dimer: A Density Functional Case Study of a Many-Body Problem},
	volume = {27},
	year = {2015},
	bdsk-url-1 = {https://doi.org/10.1088/0953-8984/27/39/393001}}

@article{Carrascal_2018,
	abstract = {The asymmetric Hubbard dimer is used to study the density-dependence of the exact frequencydependent kernel of linear-response time-dependent density functional theory. The exact form of the kernel is given, and the limitations of the adiabatic approximation utilizing the exact ground-state functional are shown. The oscillator strength sum rule is proven for lattice Hamiltonians, and relative oscillator strengths are defined appropriately. The method of Casida for extracting oscillator strengths from a frequencydependent kernel is demonstrated to yield the exact result with this kernel. An unambiguous way of labelling the nature of excitations is given. The fluctuation-dissipation theorem is proven for the groundstate exchange-correlation energy. The distinction between weak and strong correlation is shown to depend on the ratio of interaction to asymmetry. A simple interpolation between carefully defined weak-correlation and strong-correlation regimes yields a density-functional approximation for the kernel that gives accurate transition frequencies for both the single and double excitations, including charge-transfer excitations. Many exact results, limits, and expansions about those limits are given in the Appendices.},
	author = {Carrascal, Diego J. and Ferrer, Jaime and Maitra, Neepa and Burke, Kieron},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-06-21 21:38:08 +0200},
	doi = {10.1140/epjb/e2018-90114-9},
	journal = {Eur. Phys. J. B},
	pages = {142},
	title = {Linear Response Time-Dependent Density Functional Theory of the {{Hubbard}} Dimer},
	volume = {91},
	year = {2018},
	bdsk-url-1 = {https://doi.org/10.1140/epjb/e2018-90114-9}}

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	doi = {10.1142/9789812830586_0005},
	editor = {D. P. Chong},
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	publisher = {World Scientific, Singapore},
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@article{Casula_2006,
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	number = {16},
	publisher = {American Physical Society (APS)},
	title = {Beyond the locality approximation in the standard diffusion Monte Carlo method},
	url = {http://dx.doi.org/10.1103/PhysRevB.74.161102},
	volume = {74},
	year = {2006},
	bdsk-url-1 = {http://dx.doi.org/10.1103/PhysRevB.74.161102},
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@article{Casula_2009,
	author = {Casula, Michele and Marchi, Mariapia and Azadi, Sam and Sorella, Sandro},
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	number = {4-6},
	pages = {255--258},
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	title = {A consistent description of the iron dimer spectrum with a correlated single-determinant wave function},
	url = {http://dx.doi.org/10.1016/j.cplett.2009.07.005},
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@article{Casula_2010,
	author = {Casula, Michele and Moroni, Saverio and Sorella, Sandro and Filippi, Claudia},
	date-added = {2020-01-01 21:36:51 +0100},
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	pages = {154113},
	publisher = {AIP Publishing},
	title = {Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited},
	url = {http://dx.doi.org/10.1063/1.3380831},
	volume = {132},
	year = {2010},
	bdsk-url-1 = {http://dx.doi.org/10.1063/1.3380831}}

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	author = {Catal\'an, J. and {de Paz}, J. L. G.},
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	doi = {10.1063/1.2158992},
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	language = {en},
	month = jan,
	number = {3},
	pages = {034306},
	shorttitle = {On the Photophysics of All- {\emph{Trans}} Polyenes},
	title = {On the Photophysics of All- {\emph{Trans}} Polyenes: {{Hexatriene}} versus Octatetraene},
	volume = {124},
	year = {2006},
	bdsk-url-1 = {https://doi.org/10.1063/1.2158992}}

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	title = {A Dressed {{TDDFT}} Treatment of the {{21Ag}} States of Butadiene and Hexatriene},
	volume = {389},
	year = {2004},
	bdsk-url-1 = {https://doi.org/10.1016/j.cplett.2004.03.051}}

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	keywords = {dft, qmech; jellium},
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	author = {D. M. Ceperley},
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@article{Chen_2016,
	author = {Chen, Ji and Zen, Andrea and Brandenburg, Jan Gerit and Alf\`e, Dario and Michaelides, Angelos},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1103/PhysRevB.94.220102},
	issue = {22},
	journal = {Phys. Rev. B},
	month = {Dec},
	numpages = {5},
	pages = {220102},
	publisher = {American Physical Society},
	title = {Evidence for stable square ice from quantum Monte Carlo},
	url = {https://link.aps.org/doi/10.1103/PhysRevB.94.220102},
	volume = {94},
	year = {2016},
	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.94.220102},
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@article{Chien_2018,
	author = {Chien, Alan D. and Holmes, Adam A. and Otten, Matthew and Umrigar, C. J. and Sharma, Sandeep and Zimmerman, Paul M.},
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	file = {/Users/loos/Zotero/storage/J96RZ7JP/Chien et al. - 2018 - Excited States of Methylene, Polyenes, and Ozone f.pdf},
	issn = {1089-5639, 1520-5215},
	journal = {J. Phys. Chem. A},
	language = {en},
	month = mar,
	number = {10},
	pages = {2714--2722},
	title = {Excited {{States}} of {{Methylene}}, {{Polyenes}}, and {{Ozone}} from {{Heat}}-{{Bath Configuration Interaction}}},
	volume = {122},
	year = {2018},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jpca.8b01554}}

@article{Christiansen_1991,
	author = {P. A. Christiansen},
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	author = {Christiansen, Ove and Stanton, John F. and Gauss, J\"urgen},
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	language = {en},
	month = mar,
	number = {10},
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	author = {N. D. Chuvylkin and E. A. Smolenskiі and N. S. Zefirov},
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	title = {An Insufficient Adequacy of Node Surfaces of Multielectron Wave Functions in the Hartree--Fock Approximation},
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	year = {2010}}

@article{Chuvylkin_2010a,
	author = {N. D. Chuvylkin and E. A. Smolenskiі and I. V. Kuzmin and N. S. Zefirov},
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@article{Cimiraglia_1985,
	author = {Cimiraglia, Renzo},
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	doi = {10.1063/1.449362},
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	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = aug,
	number = {4},
	pages = {1746--1749},
	shorttitle = {Second order perturbation correction to {CI} energies by use of diagrammatic techniques},
	title = {Second order perturbation correction to {CI} energies by use of diagrammatic techniques: {An} improvement to the {CIPSI} algorithm},
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@article{Cimiraglia_1987,
	author = {Cimiraglia, Renzo and Persico, Maurizio},
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	pages = {39--47},
	shorttitle = {Recent advances in multireference second order perturbation {CI}},
	title = {Recent advances in multireference second order perturbation {CI}: {The} {CIPSI} method revisited},
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	year = {1987}}

@article{Clima_2007,
	author = {Clima, Sergiu and Hendrickx, Marc F.A.},
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	doi = {10.1016/j.cplett.2007.01.073},
	issn = {0009-2614},
	journal = {Chem. Phys. Lett.},
	month = {Mar},
	number = {4-6},
	pages = {341--345},
	publisher = {Elsevier BV},
	title = {Photoelectron spectra of FeS− explained by a CASPT2 ab initio study},
	url = {http://dx.doi.org/10.1016/j.cplett.2007.01.073},
	volume = {436},
	year = {2007},
	bdsk-url-1 = {http://dx.doi.org/10.1016/j.cplett.2007.01.073}}

@article{Cohen_2007,
	author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula and Yang, Weitao},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.2741248},
	file = {/Users/loos/Zotero/storage/LV8BEL9G/Cohen et al. - 2007 - Development of exchange-correlation functionals wi.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = may,
	number = {19},
	pages = {191109},
	title = {Development of Exchange-Correlation Functionals with Minimal Many-Electron Self-Interaction Error},
	volume = {126},
	year = {2007},
	bdsk-url-1 = {https://doi.org/10.1063/1.2741248}}

@article{Cohen_2008b,
	author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula and Yang, Weitao},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2021-01-17 14:51:23 +0100},
	doi = {10.1103/PhysRevB.77.115123},
	file = {/Users/loos/Zotero/storage/QYTAN7UQ/Cohen et al. - 2008 - Fractional charge perspective on the band gap in d.pdf},
	issn = {1098-0121, 1550-235X},
	journal = {Phys. Rev. B},
	language = {en},
	month = mar,
	number = {11},
	title = {Fractional Charge Perspective on the Band Gap in Density-Functional Theory},
	volume = {77},
	year = {2008},
	bdsk-url-1 = {https://doi.org/10.1103/PhysRevB.77.115123}}

@article{Cohen_2008a,
	author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula and Yang, Weitao},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.2987202},
	file = {/Users/loos/Zotero/storage/GG72PJT7/Cohen et al. - 2008 - Fractional spins and static correlation error in d.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = sep,
	number = {12},
	pages = {121104},
	title = {Fractional Spins and Static Correlation Error in Density Functional Theory},
	volume = {129},
	year = {2008},
	bdsk-url-1 = {https://doi.org/10.1063/1.2987202}}

@article{Cohen_2009,
	abstract = {In this work the behavior of MP2 for fractional occupations is investigated. The consideration of fractional charge behavior gives a simple derivation of an expression for the chemical potential (or the derivative of energy with respect to the number of electrons) of MP2. A generalized optimized effective potential formalism (OEP) has been developed in which the OEP is a nonlocal potential, which can be applied to explicit functionals of the orbitals and eigenvalues and also facilitates the evaluation of the chemical potential. The MP2 derivative improves upon the corresponding Koopmans' theorem in Hartree-Fock theory for the ionization energy and also gives a good estimate of the electron affinity. In strongly correlated systems with degeneracies and fractional spins, MP2 diverges, and another corrected second-order perturbative method ameliorates this failure for the energy but still does not recapture the correct behavior for the energy derivatives that yield the gap. Overall we present a view of wave function based methods and their behavior for fractional charges and spins that offers insight into the application of these methods to challenging chemical problems.},
	author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula and Yang, Weitao},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/ct8005419},
	file = {/Users/loos/Zotero/storage/KE5WMCA8/Cohen et al. - 2009 - Second-Order Perturbation Theory with Fractional C.pdf},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	month = apr,
	number = {4},
	pages = {786-792},
	title = {Second-{{Order Perturbation Theory}} with {{Fractional Charges}} and {{Fractional Spins}}},
	volume = {5},
	year = {2009},
	bdsk-url-1 = {https://doi.org/10.1021/ct8005419}}

@article{Cohen_2012,
	author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula and Yang, Weitao},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/cr200107z},
	file = {/Users/loos/Zotero/storage/TKMU8F5B/Cohen et al. - 2012 - Challenges for Density Functional Theory.pdf},
	issn = {0009-2665, 1520-6890},
	journal = {Chem. Rev.},
	language = {en},
	month = jan,
	number = {1},
	pages = {289-320},
	title = {Challenges for {{Density Functional Theory}}},
	volume = {112},
	year = {2012},
	bdsk-url-1 = {https://doi.org/10.1021/cr200107z}}

@article{Cohen_2016,
	author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevA.93.042511},
	file = {/Users/loos/Zotero/storage/T3UVHSB9/Cohen and Mori-S{\'a}nchez - 2016 - Landscape of an exact energy functional.pdf},
	issn = {2469-9926, 2469-9934},
	journal = {Phys. Rev. A},
	language = {en},
	month = apr,
	number = {4},
	title = {Landscape of an Exact Energy Functional},
	volume = {93},
	year = {2016},
	bdsk-url-1 = {https://doi.org/10.1103/PhysRevA.93.042511}}

@article{Crack_2014,
	author = {Crack, Jason C. and Green, Jeffrey and Thomson, Andrew J. and Brun, Nick E. Le},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/ar5002507},
	issn = {1520-4898},
	journal = {Acc. Chem. Res.},
	month = {Oct},
	number = {10},
	pages = {3196--3205},
	publisher = {American Chemical Society (ACS)},
	title = {Iron--Sulfur Clusters as Biological Sensors: The Chemistry of Reactions with Molecular Oxygen and Nitric Oxide},
	url = {http://dx.doi.org/10.1021/ar5002507},
	volume = {47},
	year = {2014},
	bdsk-url-1 = {http://dx.doi.org/10.1021/ar5002507}}

@article{Daday_2012,
	author = {Daday, Csaba and Smart, Simon and Booth, George H. and Alavi, Ali and Filippi, Claudia},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/ct300486d},
	file = {/Users/loos/Zotero/storage/APCJKTM8/Daday et al. - 2012 - Full Configuration Interaction Excitations of Ethe.pdf},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory. Comput.},
	language = {en},
	month = nov,
	number = {11},
	pages = {4441-4451},
	shorttitle = {Full {{Configuration Interaction Excitations}} of {{Ethene}} and {{Butadiene}}},
	title = {Full {{Configuration Interaction Excitations}} of {{Ethene}} and {{Butadiene}}: {{Resolution}} of an {{Ancient Question}}},
	volume = {8},
	year = {2012},
	bdsk-url-1 = {https://doi.org/10.1021/ct300486d}}

@article{Dallos_2004,
	author = {Dallos, Michal and Lischka, Hans},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1007/s00214-003-0557-9},
	issn = {1432-881X, 1432-2234},
	journal = {Theor. Chem. Acc.},
	month = apr,
	number = {1},
	pages = {16-26},
	title = {A Systematic Theoretical Investigation of the Lowest Valence- and {{Rydberg}}-Excited Singlet States of Trans-Butadiene. {{The}} Character of the 1 1 {{B}} u ({{V}}) State Revisited},
	volume = {112},
	year = {2004},
	bdsk-url-1 = {https://doi.org/10.1007/s00214-003-0557-9}}

@article{Dash_2018,
	author = {M. Dash and S. Moroni and A. Scemama and C. Filippi},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	journal = {arXiv:1804.09610},
	title = {Perturbatively selected configuration-interaction wave functions for efficient geometry optimization in quantum Monte Carlo},
	year = {2018}}

@article{Delgado_2010,
	author = {Delgado, Juan Luis and Bouit, Pierre-Antoine and Filippone, Salvatore and Herranz, Ma\'Angeles and Mart\'in, Nazario},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1039/c003088k},
	issn = {1359-7345, 1364-548X},
	journal = {Chem. Comm.},
	language = {en},
	number = {27},
	pages = {4853},
	shorttitle = {Organic Photovoltaics},
	title = {Organic Photovoltaics: A Chemical Approach},
	volume = {46},
	year = {2010},
	bdsk-url-1 = {https://doi.org/10.1039/c003088k}}

@article{Deshpande_2008,
	author = {Vikram V. Deshpande and Marc Bockrath},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1038/nphys895},
	journal = {Nature Physics},
	pages = {314},
	title = {The one-dimensional Wigner crystal in carbon nanotubes},
	volume = {4},
	year = {2008},
	bdsk-url-1 = {https://doi.org/10.1038/nphys895}}

@article{Deshpande_2010,
	author = {Vikram V. Deshpande and Marc Bockrath and Leonid I. Glazman and Amir Yacoby},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1038/nature08918},
	issn = {7286},
	journal = {Nature},
	pages = {209-216},
	title = {Electron liquids and solids in one dimension},
	volume = {464},
	year = {2010},
	bdsk-url-1 = {https://doi.org/10.1038/nature08918}}

@article{Deur_2017,
	author = {Deur, Killian and Mazouin, Laurent and Fromager, Emmanuel},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevB.95.035120},
	file = {/Users/loos/Zotero/storage/966B9AIB/Deur et al. - 2017 - Exact ensemble density functional theory for excit.pdf},
	issn = {2469-9950, 2469-9969},
	journal = {Phys. Rev. B},
	language = {en},
	month = jan,
	number = {3},
	pages = {035120},
	shorttitle = {Exact Ensemble Density Functional Theory for Excited States in a Model System},
	title = {Exact Ensemble Density Functional Theory for Excited States in a Model System: {{Investigating}} the Weight Dependence of the Correlation Energy},
	volume = {95},
	year = {2017},
	bdsk-url-1 = {https://doi.org/10.1103/PhysRevB.95.035120}}

@article{Deur_2018,
	abstract = {Gross\textendash{}Oliveira\textendash{}Kohn density-functional theory (GOK-DFT) is an extension of DFT to excited states where the basic variable is the ensemble density, i.e. the weighted sum of ground- and excitedstate densities. The ensemble energy (i.e. the weighted sum of ground- and excited-state energies) can be obtained variationally as a functional of the ensemble density. Like in DFT, the key ingredient to model in GOK-DFT is the exchange-correlation functional. Developing density-functional approximations (DFAs) for ensembles is a complicated task as both density and weight dependencies should in principle be reproduced. In a recent paper [Phys. Rev. B 95, 035120 (2017)], the authors applied exact GOK-DFT to the simple but nontrivial Hubbard dimer in order to investigate (numerically) the importance of weight dependence in the calculation of excitation energies. In this work, we derive analytical DFAs for various density and correlation regimes by means of a Legendre\textendash{}Fenchel transform formalism. Both functional and density driven errors are evaluated for each DFA. Interestingly, when the ensemble exact-exchange-only functional is used, these errors can be large, in particular if the dimer is symmetric, but they cancel each other so that the excitation energies obtained by linear interpolation are always accurate, even in the strongly correlated regime.},
	archiveprefix = {arXiv},
	author = {Deur, Killian and Mazouin, Laurent and Senjean, Bruno and Fromager, Emmanuel},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1140/epjb/e2018-90124-7},
	file = {/Users/loos/Zotero/storage/2398CIXN/Deur et al. - 2018 - Exploring weight-dependent density-functional appr.pdf},
	journal = {Eur. Phys. J. B},
	keywords = {Physics - Chemical Physics,Condensed Matter - Strongly Correlated Electrons},
	language = {en},
	month = jul,
	number = {7},
	pages = {162},
	title = {Exploring Weight-Dependent Density-Functional Approximations for Ensembles in the {{Hubbard}} Dimer},
	volume = {91},
	year = {2018},
	bdsk-url-1 = {https://doi.org/10.1140/epjb/e2018-90124-7}}

@article{Deur_2019,
	author = {K. Deur and E. Fromager},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.5084312},
	journal = {J. Chem. Phys.},
	pages = {094106},
	title = {Ground and excited energy levels can be extracted exactly from a single ensemble density-functional theory calculation},
	volume = {150},
	year = {2019},
	bdsk-url-1 = {https://doi.org/10.1063/1.5084312}}

@article{Diedrich_2005,
	author = {Diedrich, Christian and L{\"u}chow, Arne and Grimme, Stefan},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.1846654},
	issn = {1089-7690},
	journal = {J. Chem. Phys.},
	month = {Jan},
	number = {2},
	pages = {021101},
	publisher = {AIP Publishing},
	title = {Performance of diffusion Monte Carlo for the first dissociation energies of transition metal carbonyls},
	url = {http://dx.doi.org/10.1063/1.1846654},
	volume = {122},
	year = {2005},
	bdsk-url-1 = {http://dx.doi.org/10.1063/1.1846654}}

@article{Dierksen_2004,
	author = {Dierksen, M. and Grimme, S.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	journal = {J. Chem. Phys.},
	pages = {3544--3554},
	title = {A density functional calculation of the vibronic structure of electronic absorption spectra},
	volume = 120,
	year = 2004}

@article{Dirac_1930,
	author = {Dirac, P. A. M.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1017/S0305004100016108},
	journal = {Proc. Cambridge Philos. Soc.},
	pages = {376},
	volume = 26,
	year = 1930,
	bdsk-url-1 = {https://doi.org/10.1017/S0305004100016108}}

@article{Doblhoff_Dier_2016,
	author = {Doblhoff-Dier, Katharina and Meyer, J{\"o}rg and Hoggan, Philip E. and Kroes, Geert-Jan and Wagner, Lucas K.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/acs.jctc.6b00160},
	issn = {1549-9626},
	journal = {J. Chem. Theory Comput.},
	month = {Jun},
	number = {6},
	pages = {2583--2597},
	publisher = {American Chemical Society (ACS)},
	title = {Diffusion Monte Carlo for Accurate Dissociation Energies of 3d Transition Metal Containing Molecules},
	url = {http://dx.doi.org/10.1021/acs.jctc.6b00160},
	volume = {12},
	year = {2016},
	bdsk-url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00160}}

@article{Dolgov_2004,
	author = {Dolgov, Eugeniy K. and Bataev, Vadim A. and Pupyshev, Vladimir I. and Godunov, Igor A.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1002/qua.10745},
	issn = {1097-461X},
	journal = {Int. J. Quantum Chem.},
	keywords = {nitrosomethane, excited states, torsion potential, CASSCF, MR-AQCC},
	number = {6},
	pages = {589--597},
	publisher = {Wiley Subscription Services, Inc., A Wiley Company},
	title = {Ab Initio Description of the Structure and Dynamics of the Nitrosomethane Molecule in the First Excited Singlet and Triplet Electronic States},
	url = {http://dx.doi.org/10.1002/qua.10745},
	volume = {96},
	year = {2004},
	bdsk-url-1 = {http://dx.doi.org/10.1002/qua.10745}}

@article{Dolgov_2004b,
	author = {Dolgov, Eugeniy K. and Bataev, Vadim A. and Godunov, Igor A.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1002/qua.10683},
	issn = {1097-461X},
	journal = {Int. J. Quantum Chem.},
	number = {3},
	pages = {193--201},
	title = {Structure of the Nitrosomethane Molecule (CH$_3$NO) in the Ground Electronic State: Testing of Ab Initio Methods for the Description of Potential Energy Surface},
	url = {http://dx.doi.org/10.1002/qua.10683},
	volume = {96},
	year = {2004},
	bdsk-url-1 = {http://dx.doi.org/10.1002/qua.10683}}

@article{Dolgov_2004c,
	author = {Dolgov, Eugeniy K. and Bataev, Vadim A. and Pupyshev, Vladimir I. and Godunov, Igor A.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1002/qua.20186},
	issn = {1097-461X},
	journal = {Int. J. Quantum Chem.},
	keywords = {excited electronic states, CASSCF, MR-CI, MR-AQCC, VibSCF},
	number = {4},
	pages = {509--518},
	publisher = {John Wiley & Sons, Inc.},
	title = {Structure and Vibrations of the CF$_3$NO Molecule in the Ground and Lowest Excited Electronic States: A Test of Ab Initio Methods},
	url = {http://dx.doi.org/10.1002/qua.20186},
	volume = {100},
	year = {2004},
	bdsk-url-1 = {http://dx.doi.org/10.1002/qua.20186}}

@article{Dreuw_2003,
	author = {Dreuw, Andreas and Weisman, Jennifer L. and {Head-Gordon}, Martin},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.1590951},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = aug,
	number = {6},
	pages = {2943-2946},
	title = {Long-Range Charge-Transfer Excited States in Time-Dependent Density Functional Theory Require Non-Local Exchange},
	volume = {119},
	year = {2003},
	bdsk-url-1 = {https://doi.org/10.1063/1.1590951}}

@article{Dreuw_2004,
	author = {Dreuw, Andreas and Head-Gordon, Martin},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/ja039556n},
	file = {/Users/loos/Zotero/storage/TSG4VHAB/Dreuw and Head-Gordon - 2004 - Failure of Time-Dependent Density Functional Theor.pdf},
	issn = {0002-7863, 1520-5126},
	journal = {J. Am. Chem. Soc.},
	language = {en},
	month = mar,
	number = {12},
	pages = {4007-4016},
	shorttitle = {Failure of {{Time}}-{{Dependent Density Functional Theory}} for {{Long}}-{{Range Charge}}-{{Transfer Excited States}}},
	title = {Failure of {{Time}}-{{Dependent Density Functional Theory}} for {{Long}}-{{Range Charge}}-{{Transfer Excited States}}: {{The Zincbacteriochlorin}}-{{Bacteriochlorin}} and {{Bacteriochlorophyll}}-{{Spheroidene Complexes}}},
	volume = {126},
	year = {2004},
	bdsk-url-1 = {https://doi.org/10.1021/ja039556n}}

@article{Drowart_1967,
	author = {J. Drowart and A. Pattoret and S. Smoes},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	journal = {Proc. Br. Ceram. Soc.},
	pages = {67−88},
	title = {Mass Spectrometric Studies of the Vaporization of Refractory Compounds},
	volume = {8},
	year = {1967}}

@article{Dubeck__2016,
	author = {Dubeck{\'y}, Mat{\'u}{\v s} and Mit\'a\v{s}, Lubos and Jure{\v c}ka, Petr},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/acs.chemrev.5b00577},
	issn = {1520-6890},
	journal = {Chem. Rev.},
	month = {May},
	number = {9},
	pages = {5188--5215},
	publisher = {American Chemical Society (ACS)},
	title = {Noncovalent Interactions by Quantum Monte Carlo},
	url = {http://dx.doi.org/10.1021/acs.chemrev.5b00577},
	volume = {116},
	year = {2016},
	bdsk-url-1 = {http://dx.doi.org/10.1021/acs.chemrev.5b00577}}

@article{Dubecky_2010,
	author = {Dubeck{\'y}, M. and Derian, R. and Mitas, L. and {\v S}tich, I.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.3506028},
	file = {/Users/loos/Zotero/storage/CRWWWYSF/Dubeck{\'y} et al. - 2010 - Ground and excited electronic states of azobenzene.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = dec,
	number = {24},
	pages = {244301},
	shorttitle = {Ground and Excited Electronic States of Azobenzene},
	title = {Ground and Excited Electronic States of Azobenzene: {{A}} Quantum {{Monte Carlo}} Study},
	volume = {133},
	year = {2010},
	bdsk-url-1 = {https://doi.org/10.1063/1.3506028}}

@article{Dumont_2008b,
	author = {Dumont, Elise and Loos, Pierre-Fran{\c c}ois and Laurent, Ad\`ele D. and Assfeld, Xavier},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/ct800161m},
	file = {/Users/loos/Zotero/storage/AU5GAG48/13.pdf},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	month = aug,
	number = {8},
	pages = {1171-1173},
	title = {Huge {{Disulfide}}-{{Linkage}}'{{S Electron Capture Variation Induced}} by $\alpha$-{{Helix Orientation}}},
	volume = {4},
	year = {2008},
	bdsk-url-1 = {https://doi.org/10.1021/ct800161m}}

@article{Dumont_2010,
	author = {Dumont, \~A‰lise and Loos, Pierre-Fran\~A\textsection{}ois and Laurent, Ad\~A\textasciidieresis{}le D. and Assfeld, Xavier},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1002/qua.22072},
	file = {/Users/loos/Zotero/storage/4VG63LZM/20.pdf},
	issn = {00207608, 1097461X},
	journal = {Int. J. Quantum Chem.},
	language = {en},
	month = mar,
	number = {3},
	pages = {513-523},
	title = {Electronic Effects and Ring Strain Influences on the Electron Uptake by Selenium-Containing Bonds},
	volume = {110},
	year = {2010},
	bdsk-url-1 = {https://doi.org/10.1002/qua.22072}}

@article{Dupuy_2015,
	author = {Dupuy, Nicolas and Bouaouli, Samira and Mauri, Francesco and Sorella, Sandro and Casula, Michele},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.4922048},
	file = {/Users/loos/Zotero/storage/EQRHVUV2/Dupuy et al. - 2015 - Vertical and adiabatic excitations in anthracene f.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = jun,
	number = {21},
	pages = {214109},
	shorttitle = {Vertical and Adiabatic Excitations in Anthracene from Quantum {{Monte Carlo}}},
	title = {Vertical and Adiabatic Excitations in Anthracene from Quantum {{Monte Carlo}}: {{Constrained}} Energy Minimization for Structural and Electronic Excited-State Properties in the {{JAGP}} Ansatz},
	volume = {142},
	year = {2015},
	bdsk-url-1 = {https://doi.org/10.1063/1.4922048}}

@article{Durig_1984,
	author = {Durig, J.R. and Whang, C.M. and Attia, G.M. and Li, Y.S.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1016/0022-2852(84)90182-6},
	issn = {00222852},
	journal = {J. Mol. Spectrosc.},
	language = {en},
	month = dec,
	number = {2},
	pages = {240-248},
	title = {Microwave Spectra, Structure, and Barrier to Internal Rotation of {{CH3SnH2D}}, {{CH3SnHD2}} and {{CH3SnD3}}},
	volume = {108},
	year = {1984},
	bdsk-url-1 = {https://doi.org/10.1016/0022-2852(84)90182-6}}

@article{Dykstra_1977,
	author = {Dykstra, Clifford E. and Lucchese, Robert R. and Schaefer, Henry F.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.435214},
	issn = {00219606},
	journal = {J. Chem. Phys.},
	language = {en},
	number = {6},
	pages = {2422},
	title = {Electron Correlation Effects on the Excitation Energies of the Lowest Triplet States of Glyoxal},
	volume = {67},
	year = {1977},
	bdsk-url-1 = {https://doi.org/10.1063/1.435214}}

@article{Dykstra_1977a,
	author = {Dykstra, Clifford E. and Lucchese, Robert R. and Schaefer, Henry F.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.435214},
	issn = {00219606},
	journal = {J. Chem. Phys.},
	language = {en},
	number = {6},
	pages = {2422},
	title = {Electron Correlation Effects on the Excitation Energies of the Lowest Triplet States of Glyoxal},
	volume = {67},
	year = {1977},
	bdsk-url-1 = {https://doi.org/10.1063/1.435214}}

@article{Dzubak_2017,
	author = {Dzubak, Allison L. and Krogel, Jaron T. and Reboredo, Fernando A.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.4991414},
	issn = {1089-7690},
	journal = {J. Chem. Phys.},
	month = {Jul},
	number = {2},
	pages = {024102},
	publisher = {AIP Publishing},
	title = {Quantitative estimation of localization errors of 3d transition metal pseudopotentials in diffusion Monte Carlo},
	url = {http://dx.doi.org/10.1063/1.4991414},
	volume = {147},
	year = {2017},
	bdsk-url-1 = {http://dx.doi.org/10.1063/1.4991414}}

@article{Ehara_2011,
	author = {Ehara, Masahiro and Oyagi, Fumito and Abe, Yoko and Fukuda, Ryoichi and Nakatsuji, Hiroshi},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.3617233},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = jul,
	number = {4},
	pages = {044316},
	title = {Excited-State Geometries and Vibrational Frequencies Studied Using the Analytical Energy Gradients of the Direct Symmetry-Adapted Cluster\textendash{}Configuration Interaction Method. {{I}}. {{HAX}}-Type Molecules},
	volume = {135},
	year = {2011},
	bdsk-url-1 = {https://doi.org/10.1063/1.3617233}}

@article{Elliott_2011,
	author = {Elliott, Peter and Goldson, Sharma and Canahui, Chris and Maitra, Neepa T.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1016/j.chemphys.2011.03.020},
	file = {/Users/loos/Zotero/storage/U6T3LQ8L/Elliott et al. - 2011 - Perspectives on double-excitations in TDDFT.pdf},
	issn = {03010104},
	journal = {Chem. Phys.},
	language = {en},
	month = nov,
	number = {1},
	pages = {110-119},
	title = {Perspectives on Double-Excitations in {{TDDFT}}},
	volume = {391},
	year = {2011},
	bdsk-url-1 = {https://doi.org/10.1016/j.chemphys.2011.03.020}}

@article{Ernsting_1978,
	author = {Ernsting, Nikolaus P. and Pfab, Josef and Romelt, Joachim},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1039/F29787402286},
	issue = {0},
	journal = {J. Chem. Soc.{,} Faraday Trans. 2},
	pages = {2286--2294},
	publisher = {The Royal Society of Chemistry},
	title = {Geometry Changes Accompanying Electronic Excitation of Nitrosomethane in the 650 nm Region},
	url = {http://dx.doi.org/10.1039/F29787402286},
	volume = {74},
	year = {1978},
	bdsk-url-1 = {http://dx.doi.org/10.1039/F29787402286}}

@article{Evangelista_2014,
	author = {Evangelista, Francesco A.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.4869192},
	issn = {1089-7690},
	journal = {J. Chem. Phys.},
	month = {Mar},
	number = {12},
	pages = {124114},
	publisher = {AIP Publishing},
	title = {Adaptive multiconfigurational wave functions},
	url = {http://dx.doi.org/10.1063/1.4869192},
	volume = {140},
	year = {2014},
	bdsk-url-1 = {http://dx.doi.org/10.1063/1.4869192}}

@article{Evangelisti_1983,
	author = {Evangelisti, Stefano and Daudey, Jean-Pierre and Malrieu, Jean-Paul},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1016/0301-0104(83)85011-3},
	issn = {0301-0104},
	journal = {Chem. Phys.},
	month = {Feb},
	number = {1},
	pages = {91--102},
	publisher = {Elsevier BV},
	title = {Convergence of an improved CIPSI algorithm},
	url = {http://dx.doi.org/10.1016/0301-0104(83)85011-3},
	volume = {75},
	year = {1983},
	bdsk-url-1 = {http://dx.doi.org/10.1016/0301-0104(83)85011-3}}

@article{Fahy_1990,
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	month = aug,
	number = {6},
	pages = {3503--3522},
	shorttitle = {Variational Quantum {{Monte Carlo}} Nonlocal Pseudopotential Approach to Solids},
	timestamp = {2017-11-16T10:54:00Z},
	title = {Variational Quantum {{Monte Carlo}} Nonlocal Pseudopotential Approach to Solids: {{Formulation}} and Application to Diamond, Graphite, and Silicon},
	url = {https://link.aps.org/doi/10.1103/PhysRevB.42.3503},
	volume = {42},
	year = {1990},
	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.42.3503},
	bdsk-url-2 = {http://dx.doi.org/10.1103/PhysRevB.42.3503}}

@article{Feller_2014,
	author = {David Feller and Kirk A. Peterson and Ernest R. Davidson},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.4894482},
	eprint = {http://dx.doi.org/10.1063/1.4894482},
	journal = {J. Chem. Phys.},
	number = {10},
	pages = {104302},
	title = {A Systematic Approach to Vertically Excited States of Ethylene Using Configuration Interaction and Coupled Cluster Techniques},
	url = {http://dx.doi.org/10.1063/1.4894482},
	volume = {141},
	year = {2014},
	bdsk-url-1 = {http://dx.doi.org/10.1063/1.4894482}}

@article{Feng_2003,
	author = {Feng, Liang and van der Hart, Hugo W},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1088/0953-4075/36/1/101},
	file = {/Users/loos/Zotero/storage/LKYCYUI2/Feng and Hart - 2003 - Two-photon double ionization of He.pdf},
	issn = {0953-4075},
	journal = {J. Phys. B},
	language = {en},
	month = jan,
	number = {1},
	pages = {L1-L7},
	title = {Two-Photon Double Ionization of {{He}}},
	volume = {36},
	year = {2003},
	bdsk-url-1 = {https://doi.org/10.1088/0953-4075/36/1/101}}

@article{Filatov_1999,
	abstract = {The energy and density of situations with strong non-dynamic correlation are formulated as weighted sums {\v Z}ensembles. of energies and densities of symmetry-adapted reference KS determinants. A computational scheme termed the spin-restricted ensemble-referenced Kohn\textendash{}Sham {\v Z}REKS. method is devised for these cases. An optimal set of orthonormal one-electron orbitals and their optimal occupation numbers are obtained from minimization of the ground state energy with respect to the density. The REKS method is applied to several model problems, rotation in C2 H 4, dissociation of H 2, and the singlet-triplet energy gaps in substituted trimethylene diradicals. q 1999 Elsevier Science B.V. All rights reserved.},
	author = {Filatov, Michael and Shaik, Sason},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1016/S0009-2614(99)00336-X},
	file = {/Users/loos/Zotero/storage/URSNLFXD/Filatov and Shaik - 1999 - A spin-restricted ensemble-referenced Kohn--Sham me.pdf},
	issn = {00092614},
	journal = {Chem. Phys. Lett.},
	language = {en},
	month = may,
	number = {5-6},
	pages = {429-437},
	title = {A Spin-Restricted Ensemble-Referenced {{Kohn}}\textendash{{Sham}} Method and Its Application to Diradicaloid Situations},
	volume = {304},
	year = {1999},
	bdsk-url-1 = {https://doi.org/10.1016/S0009-2614(99)00336-X}}

@article{Filatov_2015,
	author = {Filatov, Michael and {Huix-Rotllant}, Miquel and Burghardt, Irene},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.4919773},
	file = {/Users/loos/Zotero/storage/PC4HY8T5/Filatov et al. - 2015 - Ensemble density functional theory method correctl.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = may,
	number = {18},
	pages = {184104},
	title = {Ensemble Density Functional Theory Method Correctly Describes Bond Dissociation, Excited State Electron Transfer, and Double Excitations},
	volume = {142},
	year = {2015},
	bdsk-url-1 = {https://doi.org/10.1063/1.4919773}}

@inbook{Filatov_2015b,
	abstract = {Ensemble density functional theory (DFT) is a novel time-independent formalism for obtaining excitation energies of many-body fermionic systems. A considerable advantage of ensemble DFT over the more common Kohn\textendash{}Sham (KS) DFT and time-dependent DFT formalisms is that it enables one to account for strong non-dynamic electron correlation in the ground and excited states of molecular systems in a transparent and accurate fashion. Despite its positive aspects, ensemble DFT has not so far found its way into the repertoire of methods of modern computational chemistry, probably because of the perceived lack of practically affordable implementations of the theory. The spin-restricted ensemble-referenced KS (REKS) method is perhaps the first computationally feasible implementation of the ideas behind ensemble DFT which enables one to describe accurately electronic transitions in a wide class of molecular systems, including strongly correlated molecules (biradicals, molecules undergoing bond breaking/formation), extended $\pi$-conjugated systems, donor\textendash{}acceptor charge transfer adducts, etc.},
	address = {Cham},
	author = {Filatov, Michael},
	booktitle = {Density-{{Functional Methods}} for {{Excited States}}},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1007/128_2015_630},
	editor = {Ferr\'e, Nicolas and Filatov, Michael and {Huix-Rotllant}, Miquel},
	file = {/Users/loos/Zotero/storage/IL7CHRFF/Filatov - 2015 - Ensemble DFT Approach to Excited States of Strongl.pdf},
	isbn = {978-3-319-22080-2 978-3-319-22081-9},
	pages = {97-124},
	publisher = {{Springer International Publishing}},
	title = {Ensemble {{DFT Approach}} to {{Excited States}} of {{Strongly Correlated Molecular Systems}}},
	volume = {368},
	year = {2015},
	bdsk-url-1 = {https://doi.org/10.1007/128_2015_630}}

@article{Filatov_2015c,
	author = {Filatov, Michael},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1002/wcms.1209},
	file = {/Users/loos/Zotero/storage/5BSWZ5ZF/Filatov - 2015 - Spin-restricted ensemble-referenced Kohn-Sham meth.pdf},
	issn = {17590876},
	journal = {WIREs Comput. Mol. Sci.},
	language = {en},
	month = jan,
	number = {1},
	pages = {146-167},
	shorttitle = {Spin-Restricted Ensemble-Referenced {{Kohn}}-{{Sham}} Method},
	title = {Spin-Restricted Ensemble-Referenced {{Kohn}}-{{Sham}} Method: Basic Principles and Application to Strongly Correlated Ground and Excited States of Molecules},
	volume = {5},
	year = {2015},
	bdsk-url-1 = {https://doi.org/10.1002/wcms.1209}}

@incollection{Filatov_2015d,
	abstract = {Ensemble density functional theory (DFT) is a novel time-independent formalism for obtaining excitation energies of many-body fermionic systems. A considerable advantage of ensemble DFT over the more common Kohn\textendash{}Sham (KS) DFT and time-dependent DFT formalisms is that it enables one to account for strong non-dynamic electron correlation in the ground and excited states of molecular systems in a transparent and accurate fashion. Despite its positive aspects, ensemble DFT has not so far found its way into the repertoire of methods of modern computational chemistry, probably because of the perceived lack of practically affordable implementations of the theory. The spin-restricted ensemble-referenced KS (REKS) method is perhaps the first computationally feasible implementation of the ideas behind ensemble DFT which enables one to describe accurately electronic transitions in a wide class of molecular systems, including strongly correlated molecules (biradicals, molecules undergoing bond breaking/formation), extended $\pi$-conjugated systems, donor\textendash{}acceptor charge transfer adducts, etc.},
	address = {Cham},
	author = {Filatov, Michael},
	booktitle = {Density-{{Functional Methods}} for {{Excited States}}},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1007/128_2015_630},
	editor = {Ferr\'e, Nicolas and Filatov, Michael and {Huix-Rotllant}, Miquel},
	file = {/Users/loos/Zotero/storage/7MGLS9WA/Filatov - 2015 - Ensemble DFT Approach to Excited States of Strongl.pdf},
	isbn = {978-3-319-22080-2 978-3-319-22081-9},
	language = {en},
	pages = {97-124},
	publisher = {{Springer International Publishing}},
	title = {Ensemble {{DFT Approach}} to {{Excited States}} of {{Strongly Correlated Molecular Systems}}},
	volume = {368},
	year = {2015},
	bdsk-url-1 = {https://doi.org/10.1007/128_2015_630}}

@article{Filatov_2015e,
	author = {Filatov, Michael},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1002/wcms.1209},
	file = {/Users/loos/Zotero/storage/BEWPPY67/Filatov - 2015 - Spin-restricted ensemble-referenced Kohn-Sham meth.pdf},
	issn = {17590876},
	journal = {Wiley Interdiscip. Rev. Comput. Mol. Sci.},
	language = {en},
	month = jan,
	number = {1},
	pages = {146-167},
	shorttitle = {Spin-Restricted Ensemble-Referenced {{Kohn}}-{{Sham}} Method},
	title = {Spin-Restricted Ensemble-Referenced {{Kohn}}-{{Sham}} Method: Basic Principles and Application to Strongly Correlated Ground and Excited States of Molecules},
	volume = {5},
	year = {2015},
	bdsk-url-1 = {https://doi.org/10.1002/wcms.1209}}

@article{Filatov_2015f,
	author = {Filatov, Michael and {Huix-Rotllant}, Miquel and Burghardt, Irene},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.4919773},
	file = {/Users/loos/Zotero/storage/HEEF3N7Y/Filatov et al. - 2015 - Ensemble density functional theory method correctl.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = may,
	number = {18},
	pages = {184104},
	title = {Ensemble Density Functional Theory Method Correctly Describes Bond Dissociation, Excited State Electron Transfer, and Double Excitations},
	volume = {142},
	year = {2015},
	bdsk-url-1 = {https://doi.org/10.1063/1.4919773}}

@article{Filippi_2016,
	author = {Guareschi, Riccardo and Zulfikri, Habiburrahman and Daday, Csaba and Floris, Franca Maria and Amovilli, Claudio and Mennucci, Benedetta and Filippi, Claudia},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/acs.jctc.6b00044},
	journal = {J. Chem. Theory Comput.},
	note = {PMID: 26959751},
	number = {4},
	pages = {1674-1683},
	title = {Introducing QMC/MMpol: Quantum Monte Carlo in Polarizable Force Fields for Excited States},
	url = {http://dx.doi.org/10.1021/acs.jctc.6b00044},
	volume = {12},
	year = {2016},
	bdsk-url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00044}}

@article{Flicker_1977,
	author = {Flicker, Wayne M. and Mosher, Oren A. and Kuppermann, Aron},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1016/0009-2614(77)80073-0},
	issn = {00092614},
	journal = {Chem. Phys. Lett.},
	language = {en},
	month = feb,
	number = {3},
	pages = {492-497},
	title = {Low Energy, Variable Angle Electron-Impact Excitation of 1,3,5-Hexatriene},
	volume = {45},
	year = {1977},
	bdsk-url-1 = {https://doi.org/10.1016/0009-2614(77)80073-0}}

@article{Flscher_1994,
	author = {Fulscher, M. P. and Roos, B. O.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1007/BF01113393},
	issn = {0040-5744, 1432-2234},
	journal = {Theor. Chem. Acc.},
	language = {en},
	month = jan,
	number = {4-5},
	pages = {403-413},
	shorttitle = {The Excited States of Pyrazine},
	title = {The Excited States of Pyrazine: {{A}} Basis Set Study},
	volume = {87},
	year = {1994},
	bdsk-url-1 = {https://doi.org/10.1007/BF01113393}}

@article{Fogler_2005a,
	author = {M. M. Fogler},
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	doi = {10.1103/PhysRevLett.94.056405},
	journal = {Phys. Rev. Lett.},
	pages = {056405},
	title = {Ground-State Energy of the Electron Liquid in Ultrathin Wires},
	volume = {94},
	year = {2005},
	bdsk-url-1 = {https://doi.org/10.1103/PhysRevLett.94.056405}}

@article{Fogler_2005b,
	author = {Fogler, Michael M. and Pivovarov, Eugene},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	issue = {19},
	journal = {Phys. Rev. B},
	numpages = {11},
	pages = {195344},
	publisher = {American Physical Society},
	volume = {72},
	year = {2005}}

@article{Fogler_2006,
	author = {Fogler, Michael M. and Pivovarov, Eugene},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	journal = {J. Phys.: Condens. Matter},
	pages = {L7},
	volume = {18},
	year = {2006}}

@article{Foresman_1992b,
	author = {Foresman, J. B. and Head-Gordon, M. and Pople, J. A. and Frisch, M. J.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	journal = {J. Phys. Chem.},
	pages = {135--149},
	title = {Toward a Systematic Molecular Orbital Theory for Excited States},
	volume = 96,
	year = 1992}

@article{Foulkes_1999,
	author = {Foulkes, W. M. C. and Hood, Randolph Q. and Needs, R. J.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevB.60.4558},
	file = {/Users/loos/Zotero/storage/QMKEBFZC/Foulkes et al. - 1999 - Symmetry constraints and variational principles in.pdf},
	issn = {0163-1829, 1095-3795},
	journal = {Phys. Rev. B},
	language = {en},
	month = aug,
	number = {7},
	pages = {4558-4570},
	title = {Symmetry Constraints and Variational Principles in Diffusion Quantum {{Monte Carlo}} Calculations of Excited-State Energies},
	volume = {60},
	year = {1999},
	bdsk-url-1 = {https://doi.org/10.1103/PhysRevB.60.4558}}

@article{Franck_2014,
	author = {Franck, Odile and Fromager, Emmanuel},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1080/00268976.2013.858191},
	file = {/Users/loos/Zotero/storage/MH52WCNZ/Franck and Fromager - 2014 - Generalised adiabatic connection in ensemble densi.pdf},
	issn = {0026-8976, 1362-3028},
	journal = {Mol. Phys.},
	language = {en},
	month = jun,
	number = {12},
	pages = {1684-1701},
	shorttitle = {Generalised Adiabatic Connection in Ensemble Density-Functional Theory for Excited States},
	title = {Generalised Adiabatic Connection in Ensemble Density-Functional Theory for Excited States: Example of the {{H}} {\textsubscript{2}} Molecule},
	volume = {112},
	year = {2014},
	bdsk-url-1 = {https://doi.org/10.1080/00268976.2013.858191}}

@article{Fridh_1972,
	author = {Fridh, C. and \AA{}sbrink, L. and Jonsson, B.\"o. and Lindholm, E.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1016/0020-7381(72)80032-9},
	issn = {00207381},
	journal = {Int. J. Mass Spect. Ion Phys.},
	language = {en},
	month = oct,
	number = {5},
	pages = {485-497},
	title = {Rydberg Series in Small Molecules},
	volume = {9},
	year = {1972},
	bdsk-url-1 = {https://doi.org/10.1016/0020-7381(72)80032-9}}

@article{Fukuto_2005,
	author = {Fukuto, Jon M. and Switzer, Christopher H. and Miranda, Katrina M. and Wink, David A.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1146/annurev.pharmtox.45.120403.095959},
	issn = {0362-1642, 1545-4304},
	journal = {Annu. Rev. Pharmacol. Toxicol.},
	language = {en},
	month = feb,
	number = {1},
	pages = {335-355},
	shorttitle = {{{NITROXYL}} ({{HNO}})},
	title = {{{NITROXYL}} ({{HNO}}): {{Chemistry}}, {{Biochemistry}}, and {{Pharmacology}}},
	volume = {45},
	year = {2005},
	bdsk-url-1 = {https://doi.org/10.1146/annurev.pharmtox.45.120403.095959}}

@article{Fulscher_1992,
	author = {Fulscher, Markus P. and Andersson, Kerstin and Roos, Bjoern O.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/j100202a026},
	issn = {0022-3654, 1541-5740},
	journal = {J. Phys. Chem.},
	language = {en},
	month = nov,
	number = {23},
	pages = {9204-9212},
	shorttitle = {Toward an Accurate Molecular Orbital Theory for Excited States},
	title = {Toward an Accurate Molecular Orbital Theory for Excited States: The Azabenzenes},
	volume = {96},
	year = {1992},
	bdsk-url-1 = {https://doi.org/10.1021/j100202a026}}

@article{Galvez_2002,
	author = {G\'alvez, F. J. and Buend\i\'a, E. and Sarsa, A.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.1503776},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = oct,
	number = {13},
	pages = {6071-6082},
	title = {Excited States of Beryllium Atom from Explicitly Correlated Wave Functions},
	volume = {117},
	year = {2002},
	bdsk-url-1 = {https://doi.org/10.1063/1.1503776}}

@article{Garniron_2017,
	author = {Garniron, Yann and Scemama, Anthony and Loos, Pierre-Fran{\c c}ois and Caffarel, Michel},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.4992127},
	file = {/Users/loos/Zotero/storage/NHU2BWMZ/57.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = jul,
	number = {3},
	pages = {034101},
	title = {Hybrid Stochastic-Deterministic Calculation of the Second-Order Perturbative Contribution of Multireference Perturbation Theory},
	volume = {147},
	year = {2017},
	bdsk-url-1 = {https://doi.org/10.1063/1.4992127}}

@article{Garniron_2017a,
	author = {Garniron, Yann and Giner, Emmanuel and Malrieu, Jean-Paul and Scemama, Anthony},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.4980034},
	issn = {1089-7690},
	journal = {J. Chem. Phys.},
	month = {Apr},
	number = {15},
	pages = {154107},
	publisher = {AIP Publishing},
	title = {Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster},
	url = {http://dx.doi.org/10.1063/1.4980034},
	volume = {146},
	year = {2017},
	bdsk-url-1 = {http://dx.doi.org/10.1063/1.4980034}}

@article{Garziano_2016,
	author = {Garziano, Luigi and Macr\`i, Vincenzo and Stassi, Roberto and Di Stefano, Omar and Nori, Franco and Savasta, Salvatore},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevLett.117.043601},
	file = {/Users/loos/Zotero/storage/L994UR4E/Garziano et al. - 2016 - One Photon Can Simultaneously Excite Two or More A.pdf},
	issn = {0031-9007, 1079-7114},
	journal = {Phys. Rev. Lett.},
	language = {en},
	month = jul,
	number = {4},
	title = {One {{Photon Can Simultaneously Excite Two}} or {{More Atoms}}},
	volume = {117},
	year = {2016},
	bdsk-url-1 = {https://doi.org/10.1103/PhysRevLett.117.043601}}

@article{Giarrusso_2018,
	abstract = {Using the formalism of the conditional amplitude, we study the response part of the exchange-correlation potential in the strong-coupling limit of density functional theory, analyzing its peculiar features and comparing it with the response potential averaged over the coupling constant for small atoms and for the hydrogen molecule. We also use a simple one-dimensional model of a stretched heteronuclear molecule to derive exact properties of the response potential in the strong-coupling limit. The simplicity of the model allows us to unveil relevant features also of the exact Kohn-Sham potential and its different components, namely the appearance of a second peak in the correlation kinetic potential on the side of the most electronegative atom.},
	author = {Giarrusso, Sara and Vuckovic, Stefan and {Gori-Giorgi}, Paola},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/acs.jctc.8b00386},
	file = {/Users/loos/Zotero/storage/WIEX8B37/Giarrusso et al. - 2018 - Response Potential in the Strong-Interaction Limit.pdf},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	month = aug,
	number = {8},
	pages = {4151-4167},
	shorttitle = {Response {{Potential}} in the {{Strong}}-{{Interaction Limit}} of {{Density Functional Theory}}},
	title = {Response {{Potential}} in the {{Strong}}-{{Interaction Limit}} of {{Density Functional Theory}}: {{Analysis}} and {{Comparison}} with the {{Coupling}}-{{Constant Average}}},
	volume = {14},
	year = {2018},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.8b00386}}

@article{Giarrusso_2018a,
	abstract = {The response part of the exchange-correlation potential of Kohn\textendash{}Sham density functional theory plays a very important role, for example for the calculation of accurate band gaps and excitation energies. Here we analyze this part of the potential in the limit of infinite interaction in density functional theory, showing that in the one-dimensional case it satisfies a very simple sum rule.},
	author = {Giarrusso, Sara and {Gori-Giorgi}, Paola and Giesbertz, Klaas J. H.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1140/epjb/e2018-90301-8},
	file = {/Users/loos/Zotero/storage/6FTETEYK/Giarrusso et al. - 2018 - Sum-rules of the response potential in the strongl.pdf},
	issn = {1434-6028, 1434-6036},
	journal = {Eur. Phys. J. B},
	language = {en},
	month = aug,
	number = {8},
	title = {Sum-Rules of the Response Potential in the Strongly-Interacting Limit of {{DFT}}},
	volume = {91},
	year = {2018},
	bdsk-url-1 = {https://doi.org/10.1140/epjb/e2018-90301-8}}

@article{Gidopoulos_2002,
	author = {Gidopoulos, N. I. and Papaconstantinou, P. G. and Gross, E. K. U.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevLett.88.033003},
	journal = {Phys. Rev. Lett.},
	month = jan,
	number = {3},
	pages = {033003},
	title = {Spurious {{Interactions}}, and {{Their Correction}}, in the {{Ensemble}}-{{Kohn}}-{{Sham Scheme}} for {{Excited States}}},
	volume = {88},
	year = {2002},
	bdsk-url-1 = {https://doi.org/10.1103/PhysRevLett.88.033003}}

@article{Giner_2013,
	author = {Giner, Emmanuel and Scemama, Anthony and Caffarel, Michel},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1139/cjc-2013-0017},
	issn = {1480-3291},
	journal = {Can. J. Chem.},
	month = {Sep},
	number = {9},
	pages = {879--885},
	publisher = {Canadian Science Publishing},
	title = {Using perturbatively selected configuration interaction in quantum Monte Carlo calculations},
	url = {http://dx.doi.org/10.1139/cjc-2013-0017},
	volume = {91},
	year = {2013},
	bdsk-url-1 = {http://dx.doi.org/10.1139/cjc-2013-0017}}

@article{Giner_2015,
	author = {Emmanuel Giner and Anthony Scemama and Michel Caffarel},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.4905528},
	issn = {1089-7690},
	journal = {J. Chem. Phys.},
	month = {Jan},
	number = {4},
	pages = {044115},
	publisher = {AIP Publishing},
	title = {Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions},
	url = {http://dx.doi.org/10.1063/1.4905528},
	volume = {142},
	year = {2015},
	bdsk-url-1 = {http://dx.doi.org/10.1063/1.4905528}}

@article{Giner_2016,
	author = {Giner, E. and David, G. and Scemama, A. and Malrieu, J. P.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.4940781},
	issn = {1089-7690},
	journal = {J. Chem. Phys.},
	month = {Feb},
	number = {6},
	pages = {064101},
	publisher = {AIP Publishing},
	title = {A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism},
	url = {http://dx.doi.org/10.1063/1.4940781},
	volume = {144},
	year = {2016},
	bdsk-url-1 = {http://dx.doi.org/10.1063/1.4940781}}

@article{Giner_2017a,
	author = {Giner, Emmanuel and Angeli, Celestino and Garniron, Yann and Scemama, Anthony and Malrieu, Jean-Paul},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.4984616},
	issn = {1089-7690},
	journal = {J. Chem. Phys.},
	month = {Jun},
	number = {22},
	pages = {224108},
	publisher = {AIP Publishing},
	title = {A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves},
	url = {http://dx.doi.org/10.1063/1.4984616},
	volume = {146},
	year = {2017},
	bdsk-url-1 = {http://dx.doi.org/10.1063/1.4984616}}

@article{Giner_2017b,
	author = {Giner, E. and Angeli, C. and Scemama, A. and Malrieu, J.-P.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1016/j.comptc.2017.03.001},
	issn = {2210-271X},
	journal = {Comput. Theor. Chem.},
	month = {Sep},
	pages = {134--140},
	publisher = {Elsevier BV},
	title = {Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects},
	url = {http://dx.doi.org/10.1016/j.comptc.2017.03.001},
	volume = {1116},
	year = {2017},
	bdsk-url-1 = {http://dx.doi.org/10.1016/j.comptc.2017.03.001}}

@article{Gordon_1979,
	author = {Robert D. Gordon and Paula Luck},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {http://dx.doi.org/10.1016/0009-2614(79)80276-6},
	issn = {0009-2614},
	journal = {Chem. Phys. Lett.},
	number = {3},
	pages = {480--483},
	title = {Conformational Changes Accompanying Electronic Excitation of CD$_3$NO},
	url = {http://www.sciencedirect.com/science/article/pii/0009261479802766},
	volume = {65},
	year = {1979},
	bdsk-url-1 = {http://www.sciencedirect.com/science/article/pii/0009261479802766},
	bdsk-url-2 = {http://dx.doi.org/10.1016/0009-2614(79)80276-6}}

@article{Gori-Giorgi_2009,
	author = {{Gori-Giorgi}, Paola and Seidl, Michael and Vignale, G.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevLett.103.166402},
	file = {/Users/loos/Zotero/storage/N7UAPX2V/Gori-Giorgi et al. - 2009 - Density-Functional Theory for Strongly Interacting.pdf},
	issn = {0031-9007, 1079-7114},
	journal = {Phys. Rev. Lett.},
	language = {en},
	month = oct,
	number = {16},
	title = {Density-{{Functional Theory}} for {{Strongly Interacting Electrons}}},
	volume = {103},
	year = {2009},
	bdsk-url-1 = {https://doi.org/10.1103/PhysRevLett.103.166402}}

@article{Gorling_2015,
	author = {G\"orling, Andreas},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevB.91.245120},
	file = {/Users/loos/Zotero/storage/DNV6TU95/G{\"o}rling - 2015 - Exchange-correlation potentials with proper discon.pdf},
	issn = {1098-0121, 1550-235X},
	journal = {Phys. Rev. B},
	language = {en},
	month = jun,
	number = {24},
	title = {Exchange-Correlation Potentials with Proper Discontinuities for Physically Meaningful {{Kohn}}-{{Sham}} Eigenvalues and Band Structures},
	volume = {91},
	year = {2015},
	bdsk-url-1 = {https://doi.org/10.1103/PhysRevB.91.245120}}

@article{Gould_2013,
	author = {Gould, Tim and Dobson, John F.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.4773284},
	file = {/Users/loos/Zotero/storage/IGEZZ6JP/Gould and Dobson - 2013 - The flexible nature of exchange, correlation, and .pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = jan,
	number = {1},
	pages = {014103},
	shorttitle = {The Flexible Nature of Exchange, Correlation, and {{Hartree}} Physics},
	title = {The Flexible Nature of Exchange, Correlation, and {{Hartree}} Physics: {{Resolving}} ``Delocalization'' Errors in a ``Correlation Free'' Density Functional},
	volume = {138},
	year = {2013},
	bdsk-url-1 = {https://doi.org/10.1063/1.4773284}}

@article{Gould_2014,
	author = {Gould, Tim and Toulouse, Julien},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevA.90.050502},
	file = {/Users/loos/Zotero/storage/QIMXFUQN/Gould and Toulouse - 2014 - Kohn-Sham potentials in exact density-functional t.pdf},
	issn = {1050-2947, 1094-1622},
	journal = {Phys. Rev. A},
	language = {en},
	month = nov,
	number = {5},
	pages = {050502},
	title = {Kohn-{{Sham}} Potentials in Exact Density-Functional Theory at Noninteger Electron Numbers},
	volume = {90},
	year = {2014},
	bdsk-url-1 = {https://doi.org/10.1103/PhysRevA.90.050502}}

@article{Gould_2017,
	author = {Gould, Tim and Pittalis, Stefano},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevLett.119.243001},
	file = {/Users/loos/Zotero/storage/PJUSVVIV/Gould and Pittalis - 2017 - Hartree and Exchange in Ensemble Density Functiona.pdf},
	issn = {0031-9007, 1079-7114},
	journal = {Phys. Rev. Lett.},
	language = {en},
	month = dec,
	number = {24},
	pages = {243001},
	shorttitle = {Hartree and {{Exchange}} in {{Ensemble Density Functional Theory}}},
	title = {Hartree and {{Exchange}} in {{Ensemble Density Functional Theory}}: {{Avoiding}} the {{Nonuniqueness Disaster}}},
	volume = {119},
	year = {2017},
	bdsk-url-1 = {https://doi.org/10.1103/PhysRevLett.119.243001}}

@article{Gould_2018,
	author = {Gould, Tim and Kronik, Leeor and Pittalis, Stefano},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.5022832},
	file = {/Users/loos/Zotero/storage/C5DEDGG2/Gould et al. - 2018 - Charge transfer excitations from exact and approxi.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = may,
	number = {17},
	pages = {174101},
	title = {Charge Transfer Excitations from Exact and Approximate Ensemble {{Kohn}}-{{Sham}} Theory},
	volume = {148},
	year = {2018},
	bdsk-url-1 = {https://doi.org/10.1063/1.5022832}}

@article{Gould_2019,
	author = {Gould, Tim and Pittalis, Stefano},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevLett.123.016401},
	journal = {Phys. Rev. Lett.},
	pages = {016401},
	title = {Density-Driven Correlations in Many-Electron Ensembles: Theory and Application for Excited States},
	volume = {123},
	year = {2019},
	bdsk-url-1 = {https://doi.org/10.1103/PhysRevLett.123.016401}}

@article{Gozem_2012,
	abstract = {The ground state potential energy surface of the retinal chromophore of visual pigments (e.g., bovine rhodopsin) features a low-lying conical intersection surrounded by regions with variable charge-transfer and diradical electronic structures. This implies that dynamic electron correlation may have a large effect on the shape of the force fields driving its reactivity. To investigate this effect, we focus on mapping the potential energy for three paths located along the ground state CASSCF potential energy surface of the penta-2,4-dieniminium cation taken as a minimal model of the retinal chromophore. The first path spans the bond length alternation coordinate and intercepts a conical intersection point. The other two are minimum energy paths along two distinct but kinetically competitive thermal isomerization coordinates. We show that the effect of introducing the missing dynamic electron correlation variationally (with MRCISD) and perturbatively (with the CASPT2, NEVPT2, and XMCQDPT2 methods) leads, invariably, to a stabilization of the regions with charge transfer character and to a significant reshaping of the reference CASSCF potential energy surface and suggesting a change in the dominating isomerization mechanism. The possible impact of such a correction on the photoisomerization of the retinal chromophore is discussed.},
	author = {Gozem, Samer and Huntress, Mark and Schapiro, Igor and Lindh, Roland and Granovsky, Alexander A. and Angeli, Celestino and Olivucci, Massimo},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/ct3003139},
	file = {/Users/loos/Zotero/storage/BBENY2RV/Gozem et al. - 2012 - Dynamic Electron Correlation Effects on the Ground.pdf},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	month = nov,
	number = {11},
	pages = {4069-4080},
	title = {Dynamic {{Electron Correlation Effects}} on the {{Ground State Potential Energy Surface}} of a {{Retinal Chromophore Model}}},
	volume = {8},
	year = {2012},
	bdsk-url-1 = {https://doi.org/10.1021/ct3003139}}

@article{Gozem_2013,
	abstract = {This work investigates the performance of equation-ofmotion coupled-cluster (EOM-CC) methods for describing the changes in the potential energy surfaces of the penta-2,4-dieniminium cation, a reduced model of the retinal chromophore of visual pigments, due to dynamical electron correlation effects. The groundstate wave function of this model includes charge-transfer and diradical configurations whose weights vary along different displacements and are rapidly changing at the conical intersection between the ground and the first excited states, making the shape of the potential energy surface sensitive to a balanced description of nondynamical and dynamical correlation. Recently, variational (MRCISD) and perturbative (MRPT2) approaches for including dynamical correlation in CASSCF-based calculations were tested along three representative ground state paths. Here, we use the same three paths to compare the performance of single-reference EOM-CC methods against MRCISD and MRCISD+Q. We find that the spin-flip variant of EOM-CCSD with perturbative inclusion of triple excitations (dT or fT) produces potential energy profiles of the two lowest electronic states in quantitative agreement with MRCISD+Q (our highest-quality reference method). The nonparallelity errors and differences in vertical energy differences of the two surfaces along these scans are less than 1.4 kcal/mol (EOM-SF-CCSD(dT) versus MRCISD+Q). For comparison, the largest error of MRCISD versus MRCISD+Q is 1.7 kcal/mol. Our results show that the EOM-CC methods provide an alternative to multireference approaches and may be used to study photochemical systems like the one used in this work.},
	author = {Gozem, Samer and Krylov, Anna I. and Olivucci, Massimo},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/ct300759z},
	file = {/Users/loos/Zotero/storage/DG2HDM7R/Gozem et al. - 2013 - Conical Intersection and Potential Energy Surface .pdf},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	month = jan,
	number = {1},
	pages = {284-292},
	shorttitle = {Conical {{Intersection}} and {{Potential Energy Surface Features}} of a {{Model Retinal Chromophore}}},
	title = {Conical {{Intersection}} and {{Potential Energy Surface Features}} of a {{Model Retinal Chromophore}}: {{Comparison}} of {{EOM}}-{{CC}} and {{Multireference Methods}}},
	volume = {9},
	year = {2013},
	bdsk-url-1 = {https://doi.org/10.1021/ct300759z}}

@article{Gozem_2013a,
	author = {Gozem, Samer and Melaccio, Federico and Lindh, Roland and Krylov, Anna I. and Granovsky, Alexander A. and Angeli, Celestino and Olivucci, Massimo},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/ct400460h},
	file = {/Users/loos/Zotero/storage/PNMIDT7G/Gozem et al. - 2013 - Mapping the Excited State Potential Energy Surface.pdf},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	month = oct,
	number = {10},
	pages = {4495-4506},
	title = {Mapping the {{Excited State Potential Energy Surface}} of a {{Retinal Chromophore Model}} with {{Multireference}} and {{Equation}}-of-{{Motion Coupled}}-{{Cluster Methods}}},
	volume = {9},
	year = {2013},
	bdsk-url-1 = {https://doi.org/10.1021/ct400460h}}

@article{Gozem_2014,
	abstract = {We report and characterize ground-state and excited-state potential energy profiles using a variety of electronic structure methods along a loop lying on the branching plane associated with a conical intersection (CI) of a reduced retinal model, the penta-2,4-dieniminium cation (PSB3). Whereas the performance of the equation-of-motion coupled-cluster, density functional theory, and multireference methods had been tested along the excited- and ground-state paths of PSB3 in our earlier work, the ability of these methods to correctly describe the potential energy surface shape along a CI branching plane has not yet been investigated. This is the focus of the present contribution. We find, in agreement with earlier studies by others, that standard time-dependent DFT (TDDFT) does not yield the correct two-dimensional (i.e., conical) crossing along the branching plane but rather a one-dimensional (i.e., linear) crossing along the same plane. The same type of behavior is found for SS-CASPT2(IPEA=0), SS-CASPT2(IPEA=0.25), spin-projected SF-TDDFT, EOM-SF-CCSD, and, finally, for the reference MRCISD+Q method. In contrast, we found that MRCISD, CASSCF, MS-CASPT2(IPEA=0), MS-CASPT2(IPEA=0.25), XMCQDPT2, QD-NEVPT2, non-spin-projected SF-TDDFT, and SI-SA-REKS yield the expected conical crossing. To assess the effect of the different crossing topologies (i.e., linear or conical) on the PSB3 photoisomerization efficiency, we discuss the results of 100 semiclassical trajectories computed by CASSCF and SS-CASPT2(IPEA=0.25) for a PSB3 derivative. We show that for the same initial conditions, the two methods yield similar dynamics leading to isomerization quantum yields that differ by only a few percent.},
	author = {Gozem, Samer and Melaccio, Federico and Valentini, Alessio and Filatov, Michael and {Huix-Rotllant}, Miquel and Ferr\'e, Nicolas and Frutos, Luis Manuel and Angeli, Celestino and Krylov, Anna I. and Granovsky, Alexander A. and Lindh, Roland and Olivucci, Massimo},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/ct500154k},
	file = {/Users/loos/Zotero/storage/VABYG9ND/Gozem et al. - 2014 - Shape of Multireference, Equation-of-Motion Couple.pdf},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	month = aug,
	number = {8},
	pages = {3074-3084},
	title = {Shape of {{Multireference}}, {{Equation}}-of-{{Motion Coupled}}-{{Cluster}}, and {{Density Functional Theory Potential Energy Surfaces}} at a {{Conical Intersection}}},
	volume = {10},
	year = {2014},
	bdsk-url-1 = {https://doi.org/10.1021/ct500154k}}

@article{Grimme_2004,
	author = {Grimme, S. and Izgorodina, E. I.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	journal = {Chem. Phys.},
	pages = {223--230},
	title = {Calculation of 0--0 Excitation Energies of Organic Molecules by CIS(D) Quantum Chemical Methods},
	volume = 305,
	year = {2004}}

@article{Gross_1988a,
	author = {Gross, E. K. U. and Oliveira, L. N. and Kohn, W.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevA.37.2805},
	file = {/Users/loos/Zotero/storage/24I8IUKS/Gross et al. - 1988 - Rayleigh-Ritz variational principle for ensembles .pdf},
	issn = {0556-2791},
	journal = {Phys. Rev. A},
	language = {en},
	month = apr,
	number = {8},
	pages = {2805-2808},
	title = {Rayleigh-{{Ritz}} Variational Principle for Ensembles of Fractionally Occupied States},
	volume = {37},
	year = {1988},
	bdsk-url-1 = {https://doi.org/10.1103/PhysRevA.37.2805}}

@article{Gross_1988b,
	author = {Gross, E. K. U. and Oliveira, L. N. and Kohn, W.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevA.37.2809},
	file = {/Users/loos/Zotero/storage/V9XVGNHV/Gross et al. - 1988 - Density-functional theory for ensembles of fractio.pdf},
	issn = {0556-2791},
	journal = {Phys. Rev. A},
	language = {en},
	month = apr,
	number = {8},
	pages = {2809-2820},
	title = {Density-Functional Theory for Ensembles of Fractionally Occupied States. {{I}}. {{Basic}} Formalism},
	volume = {37},
	year = {1988},
	bdsk-url-1 = {https://doi.org/10.1103/PhysRevA.37.2809}}

@article{Gross_1988c,
	author = {Gross, E. K. U. and Oliveira, L. N. and Kohn, W.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevA.37.2805},
	file = {/Users/loos/Zotero/storage/3T7YFYJX/Gross et al. - 1988 - Rayleigh-Ritz variational principle for ensembles .pdf},
	issn = {0556-2791},
	journal = {Phys. Rev. A},
	language = {en},
	month = apr,
	number = {8},
	pages = {2805-2808},
	title = {Rayleigh-{{Ritz}} Variational Principle for Ensembles of Fractionally Occupied States},
	volume = {37},
	year = {1988},
	bdsk-url-1 = {https://doi.org/10.1103/PhysRevA.37.2805}}

@article{Grossi_2017,
	abstract = {Exact pieces of information on the adiabatic connection integrand, W$\lambda$[$\rho$], which allows evaluation of the exchange-correlation energy of Kohn-Sham density functional theory, can be extracted from the leading terms in the strong coupling limit ($\lambda$ $\rightarrow$ $\infty$, where $\lambda$ is the strength of the electron-electron interaction). In this work, we first compare the theoretical prediction for the two leading terms in the strong coupling limit with data obtained via numerical implementation of the exact Levy functional in the simple case of two electrons confined in one dimension, confirming the asymptotic exactness of these two terms. We then carry out a first study on the incorporation of the Fermionic statistics at large coupling $\lambda$, both numerical and theoretical, confirming that spin effects enter at orders $\sim$e-$\surd\lambda$.},
	author = {Grossi, Juri and Kooi, Derk P. and Giesbertz, Klaas J. H. and Seidl, Michael and Cohen, Aron J. and {Mori-S\'anchez}, Paula and {Gori-Giorgi}, Paola},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/acs.jctc.7b00998},
	file = {/Users/loos/Zotero/storage/N7476DG2/Grossi et al. - 2017 - Fermionic Statistics in the Strongly Correlated Li.pdf},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	month = dec,
	number = {12},
	pages = {6089-6100},
	title = {Fermionic {{Statistics}} in the {{Strongly Correlated Limit}} of {{Density Functional Theory}}},
	volume = {13},
	year = {2017},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.7b00998}}

@article{Grossman_2001,
	author = {Grossman, Jeffrey C. and Rohlfing, Michael and Mitas, Lubos and Louie, Steven G. and Cohen, Marvin L.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevLett.86.472},
	file = {/Users/loos/Zotero/storage/FGCU52SP/Grossman et al. - 2001 - High Accuracy Many-Body Calculational Approaches f.pdf},
	issn = {0031-9007, 1079-7114},
	journal = {Phys. Rev. Lett.},
	language = {en},
	month = jan,
	number = {3},
	pages = {472-475},
	title = {High {{Accuracy Many}}-{{Body Calculational Approaches}} for {{Excitations}} in {{Molecules}}},
	volume = {86},
	year = {2001},
	bdsk-url-1 = {https://doi.org/10.1103/PhysRevLett.86.472}}

@article{Grossman_2002,
	author = {Grossman, Jeffrey C.},
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	issn = {01928651, 1096987X},
	journal = {J. Comput. Chem.},
	language = {en},
	month = apr,
	number = {5},
	pages = {811-817},
	title = {Application of the Dressed Time-Dependent Density Functional Theory for the Excited States of Linear Polyenes},
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	year = {2009},
	bdsk-url-1 = {https://doi.org/10.1002/jcc.21102}}

@article{Mazur_2011,
	author = {Mazur, Grzegorz and Makowski, Marcin and W\l{}odarczyk, Rados\l{}aw and Aoki, Yuriko},
	date-added = {2020-01-01 21:36:51 +0100},
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	issn = {00207608},
	journal = {Int. J. Quantum Chem.},
	language = {en},
	month = mar,
	number = {4},
	pages = {819-825},
	title = {Dressed {{TDDFT}} Study of Low-Lying Electronic Excited States in Selected Linear Polyenes and Diphenylopolyenes},
	volume = {111},
	year = {2011},
	bdsk-url-1 = {https://doi.org/10.1002/qua.22876}}

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@article{McDiarmid_1988,
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@article{McDonald_1933,
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@article{Melton_2016,
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	number = {4},
	publisher = {American Physical Society (APS)},
	title = {Spin-orbit interactions in electronic structure quantum Monte Carlo methods},
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	year = {2016},
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@article{Merchan_1995,
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	doi = {10.1007/BF01125948},
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	journal = {Theor. Chem. Acc.},
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	month = oct,
	number = {4},
	pages = {227-239},
	title = {A Theoretical Determination of the Electronic Spectrum of Formaldehyde},
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@article{Meyer_2009,
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	title = {Wigner crystal physics in quantum wires},
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	year = {2009},
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@article{Minezawa_2009,
	author = {Minezawa, Noriyuki and Gordon, Mark S.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/jp908032x},
	issn = {1089-5639, 1520-5215},
	journal = {J. Phys. Chem. A},
	language = {en},
	month = nov,
	number = {46},
	pages = {12749-12753},
	shorttitle = {Optimizing {{Conical Intersections}} by {{Spin}}-{{Flip Density Functional Theory}}},
	title = {Optimizing {{Conical Intersections}} by {{Spin}}-{{Flip Density Functional Theory}}: {{Application}} to {{Ethylene}}},
	volume = {113},
	year = {2009},
	bdsk-url-1 = {https://doi.org/10.1021/jp908032x}}

@article{Minezawa_2009a,
	author = {Minezawa, Noriyuki and Gordon, Mark S.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/jp908032x},
	issn = {1089-5639, 1520-5215},
	journal = {J. Phys. Chem. A},
	language = {en},
	month = nov,
	number = {46},
	pages = {12749-12753},
	shorttitle = {Optimizing {{Conical Intersections}} by {{Spin}}-{{Flip Density Functional Theory}}},
	title = {Optimizing {{Conical Intersections}} by {{Spin}}-{{Flip Density Functional Theory}}: {{Application}} to {{Ethylene}}},
	volume = {113},
	year = {2009},
	bdsk-url-1 = {https://doi.org/10.1021/jp908032x}}

@article{Miranda_2005,
	author = {Miranda, Katrina M.},
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	doi = {10.1016/j.ccr.2004.08.010},
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	journal = {Coord. Chem. Rev.},
	language = {en},
	month = feb,
	number = {3-4},
	pages = {433-455},
	title = {The Chemistry of Nitroxyl ({{HNO}}) and Implications in Biology},
	volume = {249},
	year = {2005},
	bdsk-url-1 = {https://doi.org/10.1016/j.ccr.2004.08.010}}

@article{Mirtschink_2013,
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	issn = {0031-9007, 1079-7114},
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	language = {en},
	month = sep,
	number = {12},
	title = {Derivative {{Discontinuity}} in the {{Strong}}-{{Interaction Limit}} of {{Density}}-{{Functional Theory}}},
	volume = {111},
	year = {2013},
	bdsk-url-1 = {https://doi.org/10.1103/PhysRevLett.111.126402}}

@article{Mitas_1991,
	author = {Lubo{\v{s}} Mit{\'{a}}{\v{s}} and Eric L. Shirley and David M. Ceperley},
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	publisher = {{AIP} Publishing},
	title = {Nonlocal pseudopotentials and diffusion Monte Carlo},
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	year = 1991,
	bdsk-url-1 = {https://doi.org/10.1063%2F1.460849},
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@inbook{Mitas_1993,
	author = {L. Mit\'a\v{s}},
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	date-modified = {2020-01-01 21:36:52 +0100},
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	publisher = {Springer, Berlin},
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@article{Mitas_1994,
	author = {L. Mit\'a\v{s}},
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	publisher = {American Physical Society},
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@article{Mitas_2006,
	author = {Mitas, Lubos},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevLett.96.240402},
	file = {/Users/loos/Zotero/storage/8RF2NYW3/Mitas - 2006 - Structure of Fermion Nodes and Nodal Cells.pdf},
	issn = {0031-9007, 1079-7114},
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	language = {en},
	month = jun,
	number = {24},
	pages = {240402},
	title = {Structure of {{Fermion Nodes}} and {{Nodal Cells}}},
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	year = {2006},
	bdsk-url-1 = {https://doi.org/10.1103/PhysRevLett.96.240402}}

@article{Mori-Sanchez_2008,
	author = {{Mori-S\'anchez}, Paula and Cohen, Aron J. and Yang, Weitao},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevLett.100.146401},
	file = {/Users/loos/Zotero/storage/Y4U67Q4C/Mori-S{\'a}nchez et al. - 2008 - Localization and Delocalization Errors in Density .pdf},
	issn = {0031-9007, 1079-7114},
	journal = {Phys. Rev. Lett.},
	language = {en},
	month = apr,
	number = {14},
	title = {Localization and {{Delocalization Errors}} in {{Density Functional Theory}} and {{Implications}} for {{Band}}-{{Gap Prediction}}},
	volume = {100},
	year = {2008},
	bdsk-url-1 = {https://doi.org/10.1103/PhysRevLett.100.146401}}

@article{Mori-Sanchez_2009,
	author = {{Mori-S\'anchez}, Paula and Cohen, Aron J. and Yang, Weitao},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevLett.102.066403},
	file = {/Users/loos/Zotero/storage/Y55S3LBQ/Mori-S{\'a}nchez et al. - 2009 - Discontinuous Nature of the Exchange-Correlation F.pdf},
	issn = {0031-9007, 1079-7114},
	journal = {Phys. Rev. Lett.},
	language = {en},
	month = feb,
	number = {6},
	title = {Discontinuous {{Nature}} of the {{Exchange}}-{{Correlation Functional}} in {{Strongly Correlated Systems}}},
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	year = {2009},
	bdsk-url-1 = {https://doi.org/10.1103/PhysRevLett.102.066403}}

@article{Mori-Sanchez_2012,
	author = {{Mori-S\'anchez}, Paula and Cohen, Aron J. and Yang, Weitao},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevA.85.042507},
	file = {/Users/loos/Zotero/storage/E9F5G9CV/Mori-S{\'a}nchez et al. - 2012 - Failure of the random-phase-approximation correlat.pdf},
	issn = {1050-2947, 1094-1622},
	journal = {Phys. Rev. A},
	language = {en},
	month = apr,
	number = {4},
	title = {Failure of the Random-Phase-Approximation Correlation Energy},
	volume = {85},
	year = {2012},
	bdsk-url-1 = {https://doi.org/10.1103/PhysRevA.85.042507}}

@article{Mori-Sanchez_2014,
	author = {{Mori-S\'anchez}, Paula and Cohen, Aron J.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1039/C4CP01170H},
	file = {/Users/loos/Zotero/storage/EIX2IAFR/Mori-S{\'a}nchez and Cohen - 2014 - The derivative discontinuity of the exchange--corre.pdf},
	issn = {1463-9076, 1463-9084},
	journal = {Phys Chem Chem Phys},
	language = {en},
	number = {28},
	pages = {14378-14387},
	title = {The Derivative Discontinuity of the Exchange\textendash{}Correlation Functional},
	volume = {16},
	year = {2014},
	bdsk-url-1 = {https://doi.org/10.1039/C4CP01170H}}

@article{Mori-Sanchez_2018,
	abstract = {A stochastic minimization method for a real-space wave function, $\Psi$(r1, r2...rn), constrained to a chosen density, $\rho$(r), is developed. It enables the explicit calculation of the Levy constrained search, F[$\rho$] = min$\Psi\rightarrow\rho$\langle$\Psi$|T\^ + V\^ ee|$\Psi$\rangle, which gives the exact functional of density functional theory. This general method is illustrated in the evaluation of F[$\rho$] for densities in one dimension with a soft-Coulomb interaction. Additionally, procedures are given to determine the first and second functional derivatives, $\delta$F/$\delta\rho$(r) and $\delta$2F/[$\delta\rho$(r)$\delta\rho$(r${'}$)]. For a chosen external potential, v(r), the functional and its derivatives are used in minimizations over densities to give the exact energy, Ev, without needing to solve the Schr\"odinger equation.},
	author = {{Mori-S\'anchez}, Paula and Cohen, Aron J.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/acs.jpclett.8b02332},
	file = {/Users/loos/Zotero/storage/YCB2R94I/Mori-S{\'a}nchez and Cohen - 2018 - Exact Density Functional Obtained via the Levy Con.pdf},
	issn = {1948-7185},
	journal = {J. Phys. Chem. Lett.},
	language = {en},
	month = sep,
	number = {17},
	pages = {4910-4914},
	title = {Exact {{Density Functional Obtained}} via the {{Levy Constrained Search}}},
	volume = {9},
	year = {2018},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jpclett.8b02332}}

@article{Mosher_1973,
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	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
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@article{Nagy_1998,
	author = {Nagy, \'A},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1002/(SICI)1097-461X(1998)69:3<247::AID-QUA4>3.0.CO;2-V},
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	journal = {Int. J. Quantum Chem.},
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	title = {Optimized Potential Method for Ensembles of Excited States},
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@article{Nagy_2001,
	abstract = {Recently an optimized potential method (OPM) has been derived for ensembles of excited states. Here an alternative OPM is proposed. The ensemble Kohn\textendash{}Sham potential in the generalized version of the Krieger\textendash{}Li\textendash{}Iafrate approximation to the OPM method is obtained.},
	author = {Nagy, \'A.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1088/0953-4075/34/12/305},
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	pages = {2363-2370},
	title = {An Alternative Optimized Potential Method for Ensembles of Excited States},
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	year = {2001},
	bdsk-url-1 = {https://doi.org/10.1088/0953-4075/34/12/305}}

@article{Nagy_2005,
	author = {Nagy, \'A. and Liu, S. and Bartolloti, L.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
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@article{Nakano_1993a,
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	date-added = {2020-01-01 21:36:51 +0100},
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	year = {1993},
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	bdsk-url-2 = {http://dx.doi.org/10.1016/0009-2614(93)89016-b}}

@article{Nakano_1993b,
	author = {Nakano, Haruyuki},
	date-added = {2020-01-01 21:36:51 +0100},
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	publisher = {AIP Publishing},
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@article{Nakayama_1998,
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	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
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	issn = {0020-7608, 1097-461X},
	journal = {Int. J. Quantum Chem.},
	language = {en},
	number = {2},
	pages = {157-175},
	shorttitle = {Theoretical Study of The ?},
	title = {Theoretical Study of the ???* Excited States of Linear Polyenes: {{The}} Energy Gap between {{11Bu}}+ and {{21Ag}}? States and Their Character},
	volume = {66},
	year = {1998},
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@article{Nemec_2010,
	author = {Nemec, Norbert and Towler, Michael D. and Needs, R. J.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.3288054},
	issn = {1089-7690},
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	pages = {034111},
	publisher = {AIP Publishing},
	title = {Benchmark all-electron ab initio quantum Monte Carlo calculations for small molecules},
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	volume = {132},
	year = {2010},
	bdsk-url-1 = {http://dx.doi.org/10.1063/1.3288054}}

@article{Nieto_2000,
	author = {Michael Martin Nieto},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	journal = {Phys. Rev. A},
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	title = {Electrons above a helium surface and the one-dimensional Rydberg atom},
	volume = {61},
	year = {2000}}

@book{NISTbook,
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	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	editor = {F. W. J. Olver and D. W. Lozier and R. F. Boisvert and C. W. Clark},
	keywords = {maths},
	publisher = {Cambridge University Press},
	title = {NIST Handbook of Mathematical Functions},
	year = {2010}}

@article{Noga_1987,
	author = {Jozef Noga and Rodney J. Bartlett},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
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	bdsk-url-1 = {https://doi.org/10.1103/PhysRevLett.88.186401}}

@article{Vanzini_2018,
	abstract = {The spectral potential is the dynamical generalization of the Kohn\textendash{}Sham potential. It targets, in principle exactly, the spectral function in addition to the electronic density. Here we examine the spectral potential in one of the simplest solvable models exhibiting a non-trivial interplay between electron-electron interaction and inhomogeneity, namely the asymmetric Hubbard dimer. We discuss a general strategy to introduce approximations, which consists in calculating the spectral potential in the homogeneous limit (here represented by the symmetric Hubbard dimer) and importing it in the real inhomogeneous system through a suitable ``connector''. The comparison of different levels of approximation to the spectral potential with the exact solution of the asymmetric Hubbard dimer gives insights about the advantages and the difficulties of this connector strategy for applications in real materials.},
	author = {Vanzini, Marco and Reining, Lucia and Gatti, Matteo},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1140/epjb/e2018-90277-3},
	file = {/Users/loos/Zotero/storage/98HZJ25E/Vanzini et al. - 2018 - Spectroscopy of the Hubbard dimer the spectral po.pdf},
	issn = {1434-6028, 1434-6036},
	journal = {Eur. Phys. J. B},
	language = {en},
	month = aug,
	number = {8},
	shorttitle = {Spectroscopy of the {{Hubbard}} Dimer},
	title = {Spectroscopy of the {{Hubbard}} Dimer: The Spectral Potential},
	volume = {91},
	year = {2018},
	bdsk-url-1 = {https://doi.org/10.1140/epjb/e2018-90277-3}}

@article{Varandas_2008,
	author = {Varandas, A. J. C.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.3036115},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = dec,
	number = {23},
	pages = {234103},
	shorttitle = {Extrapolation to the Complete-Basis-Set Limit and the Implications of Avoided Crossings},
	title = {Extrapolation to the Complete-Basis-Set Limit and the Implications of Avoided Crossings: {{The X $\Sigma$1g}}+, {{B $\Delta$1g}}, and {{B}}${'}$ {{$\Sigma$1g}}+ States of {{C2}}},
	volume = {129},
	year = {2008},
	bdsk-url-1 = {https://doi.org/10.1063/1.3036115}}

@article{Vosko_1980,
	author = {Vosko, S. H. and Wilk, L. and Nusair, M.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1139/p80-159},
	journal = {Can. J. Phys.},
	pages = {1200--1211},
	title = {Accurate Spin-Dependent Electron Liquid Correlation Energies for Local Spin Density Calculations: A Critical Analysis},
	volume = {58},
	year = {1980},
	bdsk-url-1 = {https://dx.doi.org/10.1139/p80-159}}

@article{Vuckovic_2016,
	abstract = {The construction of density-functional approximations is explored by modeling the adiabatic connection locally, using energy densities defined in terms of the electrostatic potential of the exchange-correlation hole. These local models are more amenable to the construction of size-consistent approximations than their global counterparts. In this work we use accurate input local ingredients to assess the accuracy of a range of local interpolation models against accurate exchange-correlation energy densities. The importance of the strictly correlated electrons (SCE) functional describing the strong coupling limit is emphasized, enabling the corresponding interpolated functionals to treat strong correlation effects. In addition to exploring the performance of such models numerically for the helium and beryllium isoelectronic series and the dissociation of the hydrogen molecule, an approximate analytic model is presented for the initial slope of the local adiabatic connection. Comparisons are made with approaches based on global models, and prospects for future approximations based on the local adiabatic connection are discussed.},
	author = {Vuckovic, Stefan and Irons, Tom J. P. and Savin, Andreas and Teale, Andrew M. and {Gori-Giorgi}, Paola},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/acs.jctc.6b00177},
	file = {/Users/loos/Zotero/storage/AB9FFH6Y/Vuckovic et al. - 2016 - Exchange--Correlation Functionals via Local Interpo.pdf},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	month = jun,
	number = {6},
	pages = {2598-2610},
	title = {Exchange\textendash{{Correlation Functionals}} via {{Local Interpolation}} along the {{Adiabatic Connection}}},
	volume = {12},
	year = {2016},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.6b00177}}

@article{Vuckovic_2017a,
	author = {Vuckovic, Stefan and Levy, Mel and {Gori-Giorgi}, Paola},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.4997311},
	file = {/Users/loos/Zotero/storage/4VRT9538/Vuckovic et al. - 2017 - Augmented potential, energy densities, and virial .pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = dec,
	number = {21},
	pages = {214107},
	title = {Augmented Potential, Energy Densities, and Virial Relations in the Weak- and Strong-Interaction Limits of {{DFT}}},
	volume = {147},
	year = {2017},
	bdsk-url-1 = {https://doi.org/10.1063/1.4997311}}

@article{Vuckovic_2018,
	abstract = {Approximate exchange-correlation functionals built by modeling in a nonlinear way the adiabatic connection (AC) integrand of density functional theory have many attractive features, being virtually parameter-free and satisfying different exact properties, but they also have a fundamental flaw: they violate the size-consistency condition, crucial to evaluate interaction energies of molecular systems. We show that size consistency in the AC-based functionals can be restored in a very simple way at no extra computational cost. Results on a large set of benchmark molecular interaction energies show that functionals based on the interaction strength interpolation approximations are significantly more accurate than second-order perturbation theory.},
	author = {Vuckovic, Stefan and {Gori-Giorgi}, Paola and Della Sala, Fabio and Fabiano, Eduardo},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/acs.jpclett.8b01054},
	file = {/Users/loos/Zotero/storage/7FQTH2WL/Vuckovic et al. - 2018 - Restoring Size Consistency of Approximate Function.pdf},
	issn = {1948-7185},
	journal = {J. Phys. Chem. Lett.},
	language = {en},
	month = jun,
	number = {11},
	pages = {3137-3142},
	title = {Restoring {{Size Consistency}} of {{Approximate Functionals Constructed}} from the {{Adiabatic Connection}}},
	volume = {9},
	year = {2018},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jpclett.8b01054}}

@article{Wagner_2003,
	author = {Wagner, Lucas and Mit\'a\v{s}, Lubos},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1016/s0009-2614(03)00128-3},
	issn = {0009-2614},
	journal = {Chem. Phys. Lett.},
	month = {Mar},
	number = {3-4},
	pages = {412--417},
	publisher = {Elsevier BV},
	title = {A quantum Monte Carlo study of electron correlation in transition metal oxygen molecules},
	url = {http://dx.doi.org/10.1016/S0009-2614(03)00128-3},
	volume = {370},
	year = {2003},
	bdsk-url-1 = {http://dx.doi.org/10.1016/S0009-2614(03)00128-3},
	bdsk-url-2 = {http://dx.doi.org/10.1016/s0009-2614(03)00128-3}}

@article{Wagner_2007,
	author = {Wagner, Lucas K. and Mit\'a\v{s}, Lubos},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.2428294},
	issn = {1089-7690},
	journal = {J. Chem. Phys.},
	month = {Jan},
	number = {3},
	pages = {034105},
	publisher = {AIP Publishing},
	title = {Energetics and dipole moment of transition metal monoxides by quantum Monte Carlo},
	url = {http://dx.doi.org/10.1063/1.2428294},
	volume = {126},
	year = {2007},
	bdsk-url-1 = {http://dx.doi.org/10.1063/1.2428294}}

@article{Wagner_2013,
	author = {Wagner, Lucas K.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1002/qua.24526},
	issn = {0020-7608},
	journal = {Int. J. Quantum Chem.},
	month = {Aug},
	number = {2},
	pages = {94--101},
	publisher = {Wiley-Blackwell},
	title = {Quantum Monte Carlo forAb Initiocalculations of energy-relevant materials},
	url = {http://dx.doi.org/10.1002/qua.24526},
	volume = {114},
	year = {2013},
	bdsk-url-1 = {http://dx.doi.org/10.1002/qua.24526}}

@article{Wang_2004,
	author = {Wang, Fan and Ziegler, Tom},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.1821494},
	issn = {00219606},
	journal = {J. Chem. Phys.},
	language = {en},
	number = {24},
	pages = {12191},
	title = {Time-Dependent Density Functional Theory Based on a Noncollinear Formulation of the Exchange-Correlation Potential},
	volume = {121},
	year = {2004},
	bdsk-url-1 = {https://doi.org/10.1063/1.1821494}}

@article{Wang_2006,
	author = {Wang, Fan and Ziegler, Tom},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1002/qua.21050},
	issn = {0020-7608, 1097-461X},
	journal = {Int. J. Quantum Chem.},
	language = {en},
	number = {12},
	pages = {2545-2550},
	title = {Use of Noncollinear Exchange-Correlation Potentials in Multiplet Resolutions by Time-Dependent Density Functional Theory},
	volume = {106},
	year = {2006},
	bdsk-url-1 = {https://doi.org/10.1002/qua.21050}}

@article{Wang_2011,
	author = {Wang, Li and Huang, Dao-ling and Zhen, Jun-feng and Zhang, Qun and Chen, Yang},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1088/1674-0068/24/01/1-3},
	issn = {2327-2244},
	journal = {Chin. J. Chem. Phys.},
	month = {Feb},
	number = {1},
	pages = {1--3},
	publisher = {AIP Publishing},
	title = {Experimental Determination of the Vibrational Constants of FeS(X5Δ) by Dispersed Fluorescence Spectroscopy},
	url = {http://dx.doi.org/10.1088/1674-0068/24/01/1-3},
	volume = {24},
	year = {2011},
	bdsk-url-1 = {http://dx.doi.org/10.1088/1674-0068/24/01/1-3}}

@article{Wanko_2005,
	author = {Wanko, M. and Hoffmann, M. and Strodel, P. and Koslowski, A. and Thiel, W. and Neese, F. and Frauenheim, T. and Elstner, M.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/jp0463060},
	issn = {1520-6106, 1520-5207},
	journal = {J. Phys. Chem. B},
	language = {en},
	month = mar,
	number = {8},
	pages = {3606-3615},
	shorttitle = {Calculating {{Absorption Shifts}} for {{Retinal Proteins}}},
	title = {Calculating {{Absorption Shifts}} for {{Retinal Proteins}}: {{Computational Challenges}}},
	volume = {109},
	year = {2005},
	bdsk-url-1 = {https://doi.org/10.1021/jp0463060}}

@article{Watson_2012,
	author = {Watson, Mark A. and Chan, Garnet Kin-Lic},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/ct300591z},
	journal = {J. Chem. Theory Comput.},
	number = {11},
	pages = {4013--4018},
	title = {Excited States of Butadiene to Chemical Accuracy: Reconciling Theory and Experiment},
	volume = {8},
	year = {2012},
	bdsk-url-1 = {http://dx.doi.org/10.1021/ct300591z}}

@article{Watts_1996,
	author = {Watts, John D. and Gwaltney, Steven R. and Bartlett, Rodney J.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.471988},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	month = oct,
	number = {16},
	pages = {6979-6988},
	title = {Coupled-cluster Calculations of the Excitation Energies of Ethylene, Butadiene, and Cyclopentadiene},
	volume = {105},
	year = {1996},
	bdsk-url-1 = {https://doi.org/10.1063/1.471988}}

@article{Weber_1999,
	author = {Weber, Peter and Reimers, Jeffrey R.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/jp991403s},
	issn = {1089-5639, 1520-5215},
	journal = {J. Phys. Chem. A},
	language = {en},
	month = dec,
	number = {48},
	pages = {9821-9829},
	title = {Ab {{Initio}} and {{Density Functional Calculations}} of the {{Energies}} of the {{Singlet}} and {{Triplet Valence Excited States}} of {{Pyrazine}}},
	volume = {103},
	year = {1999},
	bdsk-url-1 = {https://doi.org/10.1021/jp991403s}}

@article{Whitten_1969,
	author = {Whitten, J. L. and Hackmeyer, Melvyn},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.1671985},
	issn = {1089-7690},
	journal = {J. Chem. Phys.},
	month = {Dec},
	number = {12},
	pages = {5584--5596},
	publisher = {AIP Publishing},
	title = {Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. I. The CI Formulation and Studies of Formaldehyde},
	url = {http://dx.doi.org/10.1063/1.1671985},
	volume = {51},
	year = {1969},
	bdsk-url-1 = {http://dx.doi.org/10.1063/1.1671985}}

@article{Wiberg_1998,
	author = {Wiberg, K. B. and Stratmann, R. E. and Frisch, M. J.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	journal = {Chem. Phys. Lett.},
	pages = {60--64},
	title = {A Time-Dependent Density Functional Theory Study of the Electronically Excited States of Formaldehyde, Acetaldehyde and Acetone},
	volume = 297,
	year = 1998}

@article{Wiberg_2002,
	author = {Wiberg, K. B. and de Oliveria, A. E. and Trucks, G.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	journal = {J. Phys. Chem. A},
	pages = {4192--4199},
	title = {A Comparison of the Electronic Transition Energies for Ethene, Isobutene, Formaldehyde, and Acetone Calculated Using RPA, TDDFT, and EOM-CCSD. Effect of Basis Sets},
	volume = {106},
	year = 2002}

@article{Williams_1975,
	author = {Williams, G.R.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1016/0009-2614(75)80039-X},
	issn = {00092614},
	journal = {Chem. Phys. Lett.},
	language = {en},
	month = feb,
	number = {3},
	pages = {495-497},
	title = {A Theoretical Study of the Excited States of the Nitroxyl Radical ({{HNO}}) via the Equations of Motion Method},
	volume = {30},
	year = {1975},
	bdsk-url-1 = {https://doi.org/10.1016/0009-2614(75)80039-X}}

@article{Williamson_2002,
	author = {Williamson, Andrew J. and Grossman, Jeffrey C. and Hood, Randolph Q. and Puzder, Aaron and Galli, Giulia},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevLett.89.196803},
	file = {/Users/loos/Zotero/storage/7PV4DECC/Williamson et al. - 2002 - Quantum Monte Carlo Calculations of Nanostructure .pdf},
	issn = {0031-9007, 1079-7114},
	journal = {Phys. Rev. Lett.},
	language = {en},
	month = oct,
	number = {19},
	pages = {196803},
	shorttitle = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}},
	title = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}: {{Application}} to {{Silicon Quantum Dots}}},
	volume = {89},
	year = {2002},
	bdsk-url-1 = {https://doi.org/10.1103/PhysRevLett.89.196803}}

@article{Williamson_2002a,
	author = {Williamson, Andrew J. and Grossman, Jeffrey C. and Hood, Randolph Q. and Puzder, Aaron and Galli, Giulia},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevLett.89.196803},
	file = {/Users/loos/Zotero/storage/XMBEEF79/Williamson et al. - 2002 - Quantum Monte Carlo Calculations of Nanostructure .pdf},
	issn = {0031-9007, 1079-7114},
	journal = {Phys. Rev. Lett.},
	language = {en},
	month = oct,
	number = {19},
	pages = {196803},
	shorttitle = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}},
	title = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}: {{Application}} to {{Silicon Quantum Dots}}},
	volume = {89},
	year = {2002},
	bdsk-url-1 = {https://doi.org/10.1103/PhysRevLett.89.196803}}

@article{Witek_2003,
	author = {Witek, Henryk A. and Nakano, Haruyuki and Hirao, Kimihiko},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1002/jcc.10311},
	issn = {0192-8651, 1096-987X},
	journal = {J. Comput. Chem.},
	language = {en},
	month = sep,
	number = {12},
	pages = {1390-1400},
	title = {Multireference Perturbation Theory with Optimized Partitioning. {{II}}. {{Applications}} to Molecular Systems},
	volume = {24},
	year = {2003},
	bdsk-url-1 = {https://doi.org/10.1002/jcc.10311}}

@article{Woodcock_2002,
	author = {Woodcock, H. Lee and Schaefer, Henry F. and Schreiner, Peter R.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/jp0212895},
	file = {/Users/loos/Zotero/storage/T47SGG9V/Woodcock et al. - 2002 - Problematic Energy Differences between Cumulenes a.pdf},
	issn = {1089-5639, 1520-5215},
	journal = {J. Phys. Chem. A},
	language = {en},
	month = dec,
	number = {49},
	pages = {11923-11931},
	shorttitle = {Problematic {{Energy Differences}} between {{Cumulenes}} and {{Poly}}-Ynes},
	title = {Problematic {{Energy Differences}} between {{Cumulenes}} and {{Poly}}-Ynes: {{Does This Point}} to a {{Systematic Improvement}} of {{Density Functional Theory}}?},
	volume = {106},
	year = {2002},
	bdsk-url-1 = {https://doi.org/10.1021/jp0212895}}

@article{Wouters_2014,
	author = {Wouters, Sebastian and Poelmans, Ward and Ayers, Paul W. and Van Neck, Dimitri},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1016/j.cpc.2014.01.019},
	issn = {00104655},
	journal = {Computer Physics Communications},
	language = {en},
	month = jun,
	number = {6},
	pages = {1501-1514},
	shorttitle = {{{CheMPS2}}},
	title = {{{CheMPS2}}: {{A}} Free Open-Source Spin-Adapted Implementation of the Density Matrix Renormalization Group for Ab Initio Quantum Chemistry},
	volume = {185},
	year = {2014},
	bdsk-url-1 = {https://doi.org/10.1016/j.cpc.2014.01.019}}

@article{Wu_2007,
	author = {Wu, Z. J. and Wang, M. Y. and Su, Z. M.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1002/jcc.20603},
	issn = {1096-987X},
	journal = {J. Comput. Chem.},
	month = {Feb},
	number = {3},
	pages = {703--714},
	publisher = {Wiley-Blackwell},
	title = {Electronic structures and chemical bonding in diatomic ScX to ZnX (X = S, Se, Te)},
	url = {http://dx.doi.org/10.1002/jcc.20603},
	volume = {28},
	year = {2007},
	bdsk-url-1 = {http://dx.doi.org/10.1002/jcc.20603}}

@article{Xiao_2016,
	author = {Xiao, Suo and Li, Xiaopeng and Sun, Weiwei and Guan, Baoqin and Wang, Yong},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1016/j.cej.2016.05.068},
	issn = {1385-8947},
	journal = {Chem. Eng. J.},
	month = {Dec},
	pages = {251--259},
	publisher = {Elsevier BV},
	title = {General and facile synthesis of metal sulfide nanostructures: In situ microwave synthesis and application as binder-free cathode for Li-ion batteries},
	url = {http://dx.doi.org/10.1016/j.cej.2016.05.068},
	volume = {306},
	year = {2016},
	bdsk-url-1 = {http://dx.doi.org/10.1016/j.cej.2016.05.068}}

@article{Xu_2013,
	abstract = {We present a new approach to calculating potential energy surfaces for photochemical reactions by combining self-consistent-field calculations for single-reference ground and excited states with symmetrycorrected spin-flip Tamm-Dancoff approximation calculations for multireference electronic states. The method is illustrated by an application with the M05-2X exchange-correlation functional to cis-trans isomerization of the penta-2,4-dieniminium cation, which is a model (with three conjugated double bonds) of the protonated Schiff base of retinal. We find good agreement with multireference configuration interaction-plus-quadruples (MRCISD+Q) wave function calculations along three key paths in the strong-interaction region of the ground and first excited singlet states.},
	author = {Xu, Xuefei and Gozem, Samer and Olivucci, Massimo and Truhlar, Donald G.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/jz301935x},
	file = {/Users/loos/Zotero/storage/W3NS8BIA/Xu et al. - 2013 - Combined Self-Consistent-Field and Spin-Flip Tamm--.pdf},
	issn = {1948-7185},
	journal = {J. Phys. Chem. Lett.},
	language = {en},
	month = jan,
	number = {2},
	pages = {253-258},
	title = {Combined {{Self}}-{{Consistent}}-{{Field}} and {{Spin}}-{{Flip Tamm}}\textendash{{Dancoff Density Functional Approach}} to {{Potential Energy Surfaces}} for {{Photochemistry}}},
	volume = {4},
	year = {2013},
	bdsk-url-1 = {https://doi.org/10.1021/jz301935x}}

@article{Yanai_2004,
	author = {Yanai, Takeshi and Tew, David P and Handy, Nicholas C},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1016/j.cplett.2004.06.011},
	issn = {00092614},
	journal = {Chem. Phys. Lett.},
	language = {en},
	month = jul,
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	shorttitle = {Accurate {{Ionization Potentials}} and {{Electron Affinities}} of {{Acceptor Molecules IV}}},
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@article{Knight_2016,
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	title = {Accurate {{Ionization Potentials}} and {{Electron Affinities}} of {{Acceptor Molecules III}}: {{A Benchmark}} of {{{\emph{GW}}}} {{Methods}}},
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@article{Maggio_2017a,
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@article{Aryasetiawan_2012,
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@article{Phillips_2015,
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@article{Rusakov_2016,
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@book{Stefanucci_2013,
	abstract = {"The Green's function method is one of the most powerful and versatile formalisms in physics, and its nonequilibrium version has proved invaluable in many research fields. This book provides a unique, self-contained introduction to nonequilibrium many-body theory. Starting with basic quantum mechanics, the authors introduce the equilibrium and nonequilibrium Green's function formalisms within a unified framework called the contour formalism. The physical content of the contour Green's functions and the diagrammatic expansions are explained with a focus on the time-dependent aspect. Every result is derived step-by-step, critically discussed and then applied to different physical systems, ranging from molecules and nanostructures to metals and insulators. With an abundance of illustrative examples, this accessible book is ideal for graduate students and researchers who are interested in excited state properties of matter and nonequilibrium physics"--},
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	keywords = {Many-body problem,Quantum theory,Green's functions,Mathematics,SCIENCE / Physics},
	lccn = {QC174.17.G68 S74 2013},
	publisher = {{Cambridge University Press}},
	shorttitle = {Nonequilibrium Many-Body Theory of Quantum Systems},
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@article{Rossi_2015,
	abstract = {Recently, Kozik, Ferrero and Georges discovered numerically that for a family of fundamental models of interacting fermions, the self-energy ##IMG## [http://ej.iop.org/images/1751-8121/48/48/485202/jpaaa05f8ieqn1.gif] {${\rm{\Sigma }}[G]$} is a multi-valued functional of the fully dressed single-particle propagator G , and that the skeleton diagrammatic series ##IMG## [http://ej.iop.org/images/1751-8121/48/48/485202/jpaaa05f8ieqn2.gif] {${{\rm{\Sigma }}}_{{\rm{bold}}}[G]$} converges to the wrong branch above a critical interaction strength. We consider the zero space-time dimensional case, where the same mathematical phenomena appear from elementary algebra. We also find a similar phenomenology for the fully bold formalism built on the fully dressed single-particle propagator and pair propagator.},
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