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},
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},
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}}},
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},
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},
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},
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},
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)},
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 = {2022-04-21 13:21:24 +0200},
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$\less$i$\greater${GW}$\less$/i$\greater$approximation},
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},
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},
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},
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{Li_2019a,
abstract = { The driven similarity renormalization group (DSRG) provides an alternative way to address the intruder state problem in quantum chemistry. In this review, we discuss recent developments of multireference methods based on the DSRG. We provide a pedagogical introduction to the DSRG and its various extensions and discuss its formal properties in great detail. In addition, we report several illustrative applications of the DSRG to molecular systems. },
author = {Li, Chenyang and Evangelista, Francesco A.},
date-added = {2022-02-21 14:27:55 +0100},
date-modified = {2022-02-21 14:28:27 +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},
abstract = {In multiconfigurational perturbation theory, so-called intruders may cause singularities in the potential energy functions, at geometries where an energy denominator becomes zero. When the singularities are weak, they may be successfully removed by level shift techniques. When applied to excited states, a small shift merely moves the singularity. A large shift may cause new divergencies, and too large shifts are unacceptable since the potential function is affected in regions further away from the singularities. This Letter presents an alternative which may be regarded as an imaginary shift. The singularities are not moved, but disappear completely. They are replaced by a small distortion of the potential function. Applications to the N2 ground state, its A3/gEu+ state, and the Cr2 ground state show that the distortion caused by this procedure is small.},
author = {Niclas Forsberg and Per-{\AA}ke Malmqvist},
date-added = {2022-02-21 14:05:35 +0100},
date-modified = {2022-02-21 14:05:55 +0100},
doi = {https://doi.org/10.1016/S0009-2614(97)00669-6},
journal = {Chem. Phys. Lett.},
number = {1},
pages = {196-204},
title = {Multiconfiguration perturbation theory with imaginary level shift},
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},
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(r6) to O(r4)},
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},
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},
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},
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 = {2021-11-03 15:18:58 +0100},
date-modified = {2021-11-03 15:24:13 +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},
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},
pages = {305-326},
title = {Quantum theory of nonequilibrium processes II. Application to nuclear collisions},
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.},
author = {H. A. Bethe and J. Goldstone},
date-added = {2021-11-03 15:12:58 +0100},
date-modified = {2021-11-03 15:25:46 +0100},
issn = {00804630},
journal = {Proc. Math. Phys. Eng. Sci.},
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pages = {551--567},
publisher = {The Royal Society},
title = {Effect of a Repulsive Core in the Theory of Complex Nuclei},
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.},
author = {M I Katsnelson and A I Lichtenstein},
date-added = {2021-11-03 15:06:54 +0100},
date-modified = {2021-11-03 15:08:06 +0100},
doi = {10.1088/0953-8984/11/4/011},
journal = {J. Phys. Condens. Matter},
month = {jan},
number = {4},
pages = {1037--1048},
title = {{LDA}$\mathplus$$\mathplus$ approach to the electronic structure of magnets: correlation effects in iron},
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.},
author = {P Danielewicz},
date-added = {2021-11-03 15:03:34 +0100},
date-modified = {2021-11-03 15:23:46 +0100},
doi = {https://doi.org/10.1016/0003-4916(84)90092-7},
issn = {0003-4916},
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number = {2},
pages = {239-304},
title = {Quantum theory of nonequilibrium processes, I},
title = {Ground- and Excited-State Aromaticity and Antiaromaticity in Benzene and Cyclobutadiene},
volume = {112},
year = {2008},
bdsk-url-1 = {https://doi.org/10.1021/jp8037335}}
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author = {Li,Xiangzhu and Paldus,Josef},
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number = {11},
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title = {Accounting for the exact degeneracy and quasidegeneracy in the automerization of cyclobutadiene via multireference coupled-cluster methods},
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year = {2009},
bdsk-url-1 = {https://doi.org/10.1063/1.3225203}}
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author = {Shen,Jun and Piecuch,Piotr},
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number = {14},
pages = {144104},
title = {Combining active-space coupled-cluster methods with moment energy corrections via the CC(P;Q) methodology, with benchmark calculations for biradical transition states},
volume = {136},
year = {2012},
bdsk-url-1 = {https://doi.org/10.1063/1.3700802}}
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author = {K{\'a}nn{\'a}r, D{\'a}niel and Szalay, P{\'e}ter G.},
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doi = {10.1021/ct500495n},
journal = {J. Chem. Theory Comput.},
pages = {3757-3765},
title = {Benchmarking Coupled Cluster Methods on Valence Singlet Excited States},
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},
date-added = {2021-01-17 14:51:05 +0100},
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doi = {10.1126/science.1158722},
journal = {Science},
number = {5890},
pages = {792--794},
title = {Insights into Current Limitations of Density Functional Theory},
author = {Koch,Henrik and Kobayashi,Rika and Sanchez de Mer{\'a}s,Alfredo and Jorgensen, Poul},
date-added = {2021-01-11 09:32:50 +0100},
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author = {Stanton,John F. and Bartlett,Rodney J.},
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author = {R. Sarkar and M. Boggio-Pasqua and P. F. Loos and D. Jacquemin},
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title = {Benchmark of TD-DFT and Wavefunction Methods for Oscillator Strengths and Excited-State Dipoles},
year = {in press}}
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author = {Krylov,Anna I.},
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pages = {6052-6062},
title = {Spin-contamination of coupled-cluster wave functions},
volume = {113},
year = {2000},
bdsk-url-1 = {https://doi.org/10.1063/1.1308557}}
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author = {Balkov{\'a},A. and Bartlett,Rodney J.},
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journal = {J. Chem. Phys.},
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title = {A multireference coupled‐cluster study of the ground state and lowest excited states of cyclobutadiene},
volume = {101},
year = {1994},
bdsk-url-1 = {https://doi.org/10.1063/1.468025}}
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author = {Shao, Yihan and Gan, Zhengting and Epifanovsky, Evgeny and Gilbert, Andrew T.B. and Wormit, Michael and Kussmann, Joerg and Lange, Adrian W. and Behn, Andrew and Deng, Jia and Feng, Xintian and Ghosh, Debashree and Goldey, Matthew and Horn, Paul R. and Jacobson, Leif D. and Kaliman, Ilya and Khaliullin, Rustam Z. and Ku{\'s}, Tomasz and Landau, Arie and Liu, Jie and Proynov, Emil I. and Rhee, Young Min and Richard, Ryan M. and Rohrdanz, Mary A. and Steele, Ryan P. and Sundstrom, Eric J. and Woodcock, H. Lee and Zimmerman, Paul M. and Zuev, Dmitry and Albrecht, Ben and Alguire, Ethan and Austin, Brian and Beran, Gregory J. O. and Bernard, Yves A. and Berquist, Eric and Brandhorst, Kai and Bravaya, Ksenia B. and Brown, Shawn T. and Casanova, David and Chang, Chun-Min and Chen, Yunqing and Chien, Siu Hung and Closser, Kristina D. and Crittenden, Deborah L. and Diedenhofen, Michael and DiStasio, Robert A. and Do, Hainam and Dutoi, Anthony D. and Edgar, Richard G. and Fatehi, Shervin and Fusti-Molnar, Laszlo and Ghysels, An and Golubeva-Zadorozhnaya, Anna and Gomes, Joseph and Hanson-Heine, Magnus W.D. and Harbach, Philipp H.P. and Hauser, Andreas W. and Hohenstein, Edward G. and Holden, Zachary C. and Jagau, Thomas-C. and Ji, Hyunjun and Kaduk, Benjamin and Khistyaev, Kirill and Kim, Jaehoon and Kim, Jihan and King, Rollin A. and Klunzinger, Phil and Kosenkov, Dmytro and Kowalczyk, Tim and Krauter, Caroline M. and Lao, Ka Un and Laurent, Ad{\`e}le D. and Lawler, Keith V. and Levchenko, Sergey V. and Lin, Ching Yeh and Liu, Fenglai and Livshits, Ester and Lochan, Rohini C. and Luenser, Arne and Manohar, Prashant and Manzer, Samuel F. and Mao, Shan-Ping and Mardirossian, Narbe and Marenich, Aleksandr V. and Maurer, Simon A. and Mayhall, Nicholas J. and Neuscamman, Eric and Oana, C. Melania and Olivares-Amaya, Roberto and O'Neill, Darragh P. and Parkhill, John A. and Perrine, Trilisa M. and Peverati, Roberto and Prociuk, Alexander and Rehn, Dirk R. and Rosta, Edina and Russ, Nicholas J. and Sharada, Shaama M. and Sharma, Sandeep and Small, David W. and Sodt, Alexander and Stein, Tamar and St{\"u}ck, David and Su, Yu-Chuan and Thom, Alex J.W. and Tsuchimochi, Takashi and Vanovschi, Vitalii and Vogt, Leslie and Vydrov, Oleg and Wang, Tao and Watson, Mark A. and Wenzel, Jan and White, Alec and Williams, Christopher F. and Yang, Jun and Yeganeh, Sina and Yost, Shane R. and You, Zhi-Qiang and Zhang, Igor Ying and Zhang, Xing and Zhao, Yan and Brooks, Bernard R. and Chan, Garnet K.L. and Chipman, Daniel M. and Cramer, Christopher J. and Goddard, William A. and Gordon, Mark S. and Hehre, Warren J. and Klamt, Andreas and Schaefer, Henry F. and Schmidt, Michael W. and Sherrill, C. David and Truhlar, Donald G. and Warshel, Arieh and Xu, Xin and Aspuru-Guzik, Al{\'a}n and Baer, Roi and Bell, Alexis T. and Besley, Nicholas A. and Chai, Jeng-Da and Dreuw, Andreas and Dunietz, Barry D. and Furlani, Thomas R. and Gwaltney, Steven R. and Hsu, Chao-Ping and Jung, Yousung and Kong, Jing and Lambrecht, Daniel S. and Liang, WanZhen and Ochsenfeld, Christian and Rassolov, Vitaly A. and Slipchenko, Lyudmila V. and Subotnik, Joseph E. and Van Voorhis, Troy and Herbert, John M. and Krylov, Anna I. and Gill, Peter M.W. and Head-Gordon, Martin},
date-added = {2020-12-09 22:55:07 +0100},
date-modified = {2020-12-09 22:56:34 +0100},
doi = {10.1080/00268976.2014.952696},
journal = {Mol. Phys.},
pages = {184-215},
title = {Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package},
author = {M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and M. A. Robb and J. R. Cheeseman and G. Scalmani and V. Barone and B. Mennucci and G. A. Petersson and H. Nakatsuji and M. Caricato and X. Li and H. P. Hratchian and A. F. Izmaylov and J. Bloino and G. Zheng and J. L. Sonnenberg and M. Hada and M. Ehara and K. Toyota and R. Fukuda and J. Hasegawa and M. Ishida and T. Nakajima and Y. Honda and O. Kitao and H. Nakai and T. Vreven and Montgomery, {Jr.}, J. A. and J. E. Peralta and F. Ogliaro and M. Bearpark and J. J. Heyd and E. Brothers and K. N. Kudin and V. N. Staroverov and R. Kobayashi and J. Normand and K. Raghavachari and A. Rendell and J. C. Burant and S. S. Iyengar and J. Tomasi and M. Cossi and N. Rega and J. M. Millam and M. Klene and J. E. Knox and J. B. Cross and V. Bakken and C. Adamo and J. Jaramillo and R. Gomperts and R. E. Stratmann and O. Yazyev and A. J. Austin and R. Cammi and C. Pomelli and J. W. Ochterski and R. L. Martin and K. Morokuma and V. G. Zakrzewski and G. A. Voth and P. Salvador and J. J. Dannenberg and S. Dapprich and A. D. Daniels and {\"O}. Farkas and J. B. Foresman and J. V. Ortiz and J. Cioslowski and D. J. Fox},
note = {Gaussian Inc. Wallingford CT 2009},
title = {Gaussin~09 {R}evision {E}.01}}
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author = {Shao, Y. and Fusti-Molnar, L. and Jung, Y. and Kussmann, J. and Ochsenfeld, C. and Brown, S. T. and Gilbert, A. T. B. and Slipchenko, L. V. and Levchenko, S. V. and O'Neill, D. P. and Distasio Jr., R. A. and Lochan, R. C. and Wang, T. and Beran, G. J. O. and Besley, N. A. and Herbert, J. M. and Lin, C. Y. and Van Voorhis, T. and Chien, S. H. and Sodt, A. and Steele, R. P. and Rassolov, V. A. and Maslen, P. E. and Korambath, P. P. and Adamson, R. D. and Austin, B. and Baker, J. and Byrd, E. F. C. and Dachsel, H. and Doerksen, R. J. and Dreuw, A. and Dunietz, B. D. and Dutoi, A. D. and Furlani, T. R. and Gwaltney, S. R. and Heyden, A. and Hirata, S. and Hsu, C.-P. and Kedziora, G. and Khalliulin, R. Z. and Klunzinger, P. and Lee, A. M. and Lee, M. S. and Liang, W. and Lotan, I. and Nair, N. and Peters, B. and Proynov, E. I. and Pieniazek, P. A. and Rhee, Y. M. and Ritchie, J. and Rosta, E. and Sherrill, C. D. and Simmonett, A. C. and Subotnik, J. E. and Woodcock III, H. L. and Zhang, W. and Bell, A. T. and Chakraborty, A. K. and Chipman, D. M. and Keil, F. J. and Warshel, A. and Hehre, W. J. and Schaefer III, H. F. and Kong , J. and Krylov, A. I. and Gill, P. M. W. and Head-Gordon, M.},
date-added = {2020-12-09 22:47:45 +0100},
date-modified = {2020-12-09 22:47:45 +0100},
journal = PCCP,
pages = {3172--3191},
title = {Advances in methods and algorithms in a modern quantum chemistry program package},
volume = {8},
year = {2006}}
@article{Hirata_2004,
author = {Hirata, S.},
date-added = {2020-12-09 21:02:23 +0100},
date-modified = {2020-12-09 21:02:23 +0100},
journal = {J. Chem. Phys.},
pages = {51--59},
title = {Higher-Order Equation-of-Motion Coupled-Cluster Methods},
volume = 121,
year = 2004}
@article{Agboola_2015,
author = {Agboola, Davids and Knol, Anneke L. and Gill, Peter M. W. and Loos, Pierre-Fran{\c c}ois},
author = {Benali,Anouar and Gasperich,Kevin and Jordan,Kenneth D. and Applencourt,Thomas and Luo,Ye and Bennett,M. Chandler and Krogel,Jaron T. and Shulenburger,Luke and Kent,Paul R. C. and Loos,Pierre-Fran{\c c}ois and Scemama,Anthony and Caffarel,Michel},
date-added = {2020-12-09 09:59:26 +0100},
date-modified = {2020-12-09 09:59:26 +0100},
doi = {10.1063/5.0021036},
journal = {J. Chem. Phys.},
number = {18},
pages = {184111},
title = {Toward a systematic improvement of the fixed-node approximation in diffusion Monte Carlo for solids---A case study in diamond},
volume = {153},
year = {2020},
bdsk-url-1 = {https://doi.org/10.1063/5.0021036}}
@article{Berger_2021,
author = {J. Arjan Berger and Pierre-Fran{\c c}ois Loos and Pina Romaniello},
date-added = {2020-12-09 09:59:26 +0100},
date-modified = {2021-01-18 20:20:17 +0100},
doi = {10.1021/acs.jctc.0c00896},
journal = {J. Chem. Theory Comput.},
pages = {191},
title = {Potential energy surfaces without unphysical discontinuities: the Coulomb-hole plus screened exchange approach},
author = {Y. Garniron and A. Scemama and E. Giner 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 = {10.1063/1.5044503},
journal = {J. Chem. Phys.},
pages = {064103},
title = {Selected Configuration Interaction Dressed by Perturbation},
volume = {149},
year = {2018},
bdsk-url-1 = {https://doi.org/10.1063/1.5044503}}
@article{Garniron_2019,
author = {Y. Garniron and K. Gasperich and T. Applencourt and A. Benali and A. Fert{\'e} and J. Paquier and B. Pradines and R. Assaraf and P. Reinhardt and J. Toulouse and P. Barbaresco and N. Renon and G. David and J. P. Malrieu and M. V{\'e}ril and M. Caffarel and P. F. Loos and E. Giner and A. Scemama},
date-added = {2020-12-09 09:59:26 +0100},
date-modified = {2020-12-09 09:59:26 +0100},
doi = {10.1021/acs.jctc.9b00176},
journal = {J. Chem. Theory Comput.},
pages = {3591},
title = {Quantum Package 2.0: a open-source determinant-driven suite of programs},
author = {Loos, Pierre-Fran{\c c}ois and Preat, Julien and Laurent, Ad{\`e}le D. and Michaux, Catherine and Jacquemin, Denis and Perp{\`e}te, Eric A. and Assfeld, Xavier},
shorttitle = {Theoretical {{Investigation}} of the {{Geometries}} and {{UV}}-vis {{Spectra}} of {{Poly}}( $<$span Style="font-Variant},
title = {Theoretical {{Investigation}} of the {{Geometries}} and {{UV}}-vis {{Spectra}} of {{Poly}}( {\textsc{l}} -Glutamic Acid) {{Featuring}} a {{Photochromic Azobenzene Side Chain}}},
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},
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},
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},
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},
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},
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},
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},
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},
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},
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},
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},
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},
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},
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},
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},
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},
author = {Rohlfing, Michael and Kr{\"u}ger, Peter and Pollmann, Johannes},
date-added = {2020-10-28 14:34:35 +0100},
date-modified = {2020-10-28 14:34:35 +0100},
doi = {10.1103/PhysRevB.52.1905},
issue = {3},
journal = {Phys. Rev. B},
month = {Jul},
numpages = {0},
pages = {1905--1917},
publisher = {American Physical Society},
title = {Efficient Scheme for GW Quasiparticle Band-Structure Calculations with Aapplications to Bulk Si and to the Si(001)-(2\ifmmode\times\else\texttimes\fi{}1) Surface},
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.},
date-added = {2020-09-01 13:18:30 +0200},
date-modified = {2020-09-01 13:18:30 +0200},
doi = {10.1016/S0009-2614(98)01092-6},
file = {/Users/loos/Zotero/storage/EBHP4UN5/Staroverov and Davidson - 1998 - The reduced model space method in multireference s.pdf},
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},
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},
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,
author = {Gershgorn, Z. and Shavitt, I.},
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},
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.},
author = {J P Malrieu and P Durand and J P Daudey},
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},
title = {Studies in perturbation theory: Part I. An elementary iteration-variation procedure for solving the Schr{\"o}dinger equation by partitioning technique},
title = {Propagator corrections to adiabatic time- dependent density-functional theory linear response theory},
volume = {122},
year = {2005},
bdsk-url-1 = {https://doi.org/10.1063/1.1836757}}
@article{Casida_2016,
author = {M. E. Casida and M. {Huix-Rotllant}},
date-added = {2020-05-29 10:10:35 +0200},
date-modified = {2020-05-29 10:19:41 +0200},
doi = {10.1007/128_2015_632},
journal = {Top. Curr. Chem.},
pages = {1--60},
title = {{{Many-Body Perturbation Theory (MBPT) and Time-Dependent Density-Functional Theory (TD-DFT): MBPT Insights About What Is Missing In, and Corrections To, the TD-DFT Adiabatic Approximation}}},
author = {Baumeier, Bj\"{o}rn and Andrienko, Denis and Rohlfing, Michael},
date-added = {2020-05-20 22:01:43 +0200},
date-modified = {2020-05-20 22:02:47 +0200},
doi = {10.1021/ct300311x},
journal = {J. Chem. Theory Comput.},
number = {8},
pages = {2790-2795},
title = {Frenkel and Charge-Transfer Excitations in Donor--Acceptor Complexes From Many-Body Green's Functions Theory},
volume = {8},
year = {2012},
bdsk-url-1 = {https://doi.org/10.1021/ct300311x}}
@article{Ma_2009a,
author = {Ma, Yuchen and Rohlfing, Michael and Molteni, Carla},
date-added = {2020-05-20 21:59:09 +0200},
date-modified = {2020-05-20 21:59:12 +0200},
doi = {10.1103/PhysRevB.80.241405},
issue = {24},
journal = {Phys. Rev. B},
month = {Dec},
numpages = {4},
pages = {241405},
publisher = {American Physical Society},
title = {Excited states of biological chromophores studied using many-body perturbation theory: Effects of resonant-antiresonant coupling and dynamical screening},
abstract = {It is shown how the energy denominators encountered in various schemes for electronics structure calculation can be removed by a Laplace transform technique. The method is applicable to a wide variety of electronic structure calculations.},
author = {Jan Alml{\"{o}}f},
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
doi = {https://doi.org/10.1016/0009-2614(91)80078-C},
issn = {0009-2614},
journal = {Chem. Phys. Lett.},
number = {4},
pages = {319 - 320},
title = {Elimination of energy denominators in M{\o}ller---Plesset perturbation theory by a Laplace transform approach},
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},
date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1088/0022-3700/18/5/008},
journal = {J. Phys. B: At. Mol. Phys.},
month = {mar},
number = {5},
pages = {867--885},
publisher = {{IOP} Publishing},
title = {Theoretical Core-level Excitation Spectra of N$_2$ and CO by a new Polarisation Propagator Method},
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.},
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1103/PhysRevB.69.155112},
issue = {15},
journal = {Phys. Rev. B},
month = {Apr},
numpages = {14},
pages = {155112},
publisher = {American Physical Society},
title = {Long-Range Contribution to the Exchange-Correlation Kernel of Time-Dependent Density Functional Theory},
shorttitle = {Bond {{Breaking}} and {{Bond Formation}}},
title = {Bond {{Breaking}} and {{Bond Formation}}: {{How Electron Correlation}} Is {{Captured}} in {{Many}}-{{Body Perturbation Theory}} and {{Density}}-{{Functional Theory}}},
author = {Casida, Mark E. and Jamorski, Christine and Casida, Kim C. and Salahub, Dennis R.},
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1063/1.475855},
issn = {0021-9606, 1089-7690},
journal = {J. Chem. Phys.},
language = {en},
month = mar,
number = {11},
pages = {4439-4449},
shorttitle = {Molecular Excitation Energies to High-Lying Bound States from Time-Dependent Density-Functional Response Theory},
title = {Molecular Excitation Energies to High-Lying Bound States from Time-Dependent Density-Functional Response Theory: {{Characterization}} and Correction of the Time-Dependent Local Density Approximation Ionization Threshold},
volume = {108},
year = {1998},
bdsk-url-1 = {https://doi.org/10.1063/1.475855}}
@article{Casida_2000,
author = {Casida, Mark E. and Salahub, Dennis R.},
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1063/1.1319649},
issn = {0021-9606, 1089-7690},
journal = {J. Chem. Phys.},
language = {en},
month = nov,
number = {20},
pages = {8918-8935},
shorttitle = {Asymptotic Correction Approach to Improving Approximate Exchange\textendash{}Correlation Potentials},
title = {Asymptotic Correction Approach to Improving Approximate Exchange\textendash{}Correlation Potentials: {{Time}}-Dependent Density-Functional Theory Calculations of Molecular Excitation Spectra},
volume = {113},
year = {2000},
bdsk-url-1 = {https://doi.org/10.1063/1.1319649}}
@article{Casida_2012,
author = {Casida, M.E. and Huix-Rotllant, M.},
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
journal = {Annu. Rev. Phys. Chem.},
pages = {287},
title = {Progress in Time-Dependent Density-Functional Theory},
volume = {63},
year = {2012}}
@article{Christiansen_1995b,
author = {Christiansen, Ove and Koch, Henrik and J{\o}rgensen, Poul},
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-06-10 22:40:47 +0200},
doi = {http://dx.doi.org/10.1063/1.470315},
journal = {J. Chem. Phys.},
number = {17},
pages = {7429-7441},
title = {Response Functions in the CC3 Iterative Triple Excitation Model},
author = {Nicola Colonna and Maria Hellgren and Stefano {de Gironcoli}},
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1103/PhysRevB.90.125150},
journal = {Phys. Rev. B},
pages = {125150},
title = {Correlation Energy Within Exact-Exchange Adiabatic Connection Fluctuation-Dissipation Theory: Systematic Development and Simple Approximations},
shorttitle = {Electronic, Excitonic and Polaronic Properties of Organic Systems within the Many-Body {{GW}} and {{Bethe}}-{{Salpeter}} Formalisms},
title = {Electronic, Excitonic and Polaronic Properties of Organic Systems within the Many-Body {{GW}} and {{Bethe}}-{{Salpeter}} Formalisms: Towards Organic Photovoltaics},
type = {{{PhD Thesis}}},
year = {2014}}
@book{Farid_1999,
author = {Behnam Farid},
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
editor = {N.H. March},
publisher = {Imperial College Press, London},
title = {Electron Correlation in the Solid State - Chapter 3},
year = {1999}}
@article{Foerster_2011,
author = {Foerster,D. and Koval,P. and S{\'a}nchez-Portal,D.},
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2022-02-22 14:37:24 +0100},
doi = {10.1063/1.3624731},
journal = {J. Chem. Phys.},
number = {7},
pages = {074105},
title = {An O(N3) implementation of Hedin's GW approximation for molecules},
volume = {135},
year = {2011},
bdsk-url-1 = {https://doi.org/10.1063/1.3624731}}
@article{Friedrich_2006,
author = {Friedrich, Christoph and Schindlmayr, Arno and Bl{\"u}gel, Stefan and Kotani, Takao},
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1103/PhysRevB.74.045104},
issn = {1098-0121, 1550-235X},
journal = {Phys. Rev. B},
language = {en},
month = jul,
number = {4},
pages = {045104},
title = {Elimination of the Linearization Error in {{{\emph{GW}}}} Calculations Based on the Linearized Augmented-Plane-Wave Method},
title = {Accelerating Time-Dependent Density Functional Theory and GW Calculations for Molecules and Nanoclusters with Symmetry Adapted Interpolative Separable Density Fitting},
title = {Total Energy from the {{Galitskii}}-{{Migdal}} Formula Using Realistic Spectral Functions},
volume = {62},
year = {2000}}
@article{Holzer_2018a,
author = {Holzer,Christof and Klopper,Wim},
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2021-01-11 09:18:51 +0100},
doi = {10.1063/1.5051028},
journal = {J. Chem. Phys.},
number = {10},
pages = {101101},
title = {Communication: A hybrid Bethe--Salpeter/time-dependent density-functional-theory approach for excitation energies},
volume = {149},
year = {2018},
bdsk-url-1 = {https://doi.org/10.1063/1.5051028}}
@article{Holzer_2019,
author = {Holzer,Christof and Teale,Andrew M. and Hampe,Florian and Stopkowicz,Stella and Helgaker,Trygve and Klopper,Wim},
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2021-01-11 09:18:12 +0100},
doi = {10.1063/1.5093396},
journal = {J. Chem. Phys.},
number = {21},
pages = {214112},
title = {GW Quasiparticle Energies of Atoms in Strong Magnetic Fields},
volume = {150},
year = {2019},
bdsk-url-1 = {https://doi.org/10.1063/1.5093396}}
@article{Huix-Rotllant_2010,
author = {{Huix-Rotllant}, Miquel and Natarajan, Bhaarathi and Ipatov, Andrei and Muhavini Wawire, C. and Deutsch, Thierry and Casida, Mark E.},
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1039/c0cp00273a},
issn = {1463-9076, 1463-9084},
journal = {Phys. Chem. Chem. Phys.},
language = {en},
number = {39},
pages = {12811},
title = {Assessment of Noncollinear Spin-Flip {{Tamm}}\textendash{{Dancoff}} Approximation Time-Dependent Density-Functional Theory for the Photochemical Ring-Opening of Oxirane},
author = {Hung, Linda and {da Jornada}, Felipe H. and Souto-Casares, Jaime and Chelikowsky, James R. and Louie, Steven G. and {\"O}{\u g}{\"u}t, Serdar},
shorttitle = {Excitation Spectra of Aromatic Molecules within a Real-Space {{G W}} -{{BSE}} Formalism},
title = {Excitation Spectra of Aromatic Molecules within a Real-Space {{G W}} -{{BSE}} Formalism: {{Role}} of Self-Consistency and Vertex Corrections},
title = {Benchmarking the {{{\emph{GW}}}} {{Approximation}} and {{Bethe}}\textendash{}{{Salpeter Equation}} for {{Groups IB}} and {{IIB Atoms}} and {{Monoxides}}},
title = {Electronic Structure of {{Na}}, {{K}}, {{Si}}, and {{LiF}} from Self-Consistent Solution of {{Hedin}}'s Equations Including Vertex Corrections},
abstract = {We present a new cubic scaling algorithm for the calculation of the RPA correlation energy. Our scheme splits up the dependence between the occupied and virtual orbitals in χ0 by use of Cauchy's integral formula. This introduces an additional integral to be carried out, for which we provide a geometrically convergent quadrature rule. Our scheme also uses the newly developed Interpolative Separable Density Fitting algorithm to further reduce the computational cost in a way analogous to that of the Resolution of Identity method.},
author = {Jianfeng Lu and Kyle Thicke},
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
doi = {https://doi.org/10.1016/j.jcp.2017.09.012},
issn = {0021-9991},
journal = {J. Comput. Phys.},
keywords = {Electronic structure theory, Density fitting, Random phase approximation, Fast algorithms, Contour integral},
pages = {187 - 202},
title = {Cubic Scaling Algorithms for RPA Correlation Using Interpolative Separable Density Fitting},
abstract = {We describe state of the art methods for the calculation of electronic excitations in solids and molecules{,} based on many body perturbation theory{,} and we discuss some applications of these methods to the study of band edges and absorption processes in representative materials used as photoelectrodes for water splitting.},
author = {Ping, Yuan and Rocca, Dario and Galli, Giulia},
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1039/C3CS00007A},
issue = {6},
journal = {Chem. Soc. Rev.},
pages = {2437-2469},
publisher = {The Royal Society of Chemistry},
title = {Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory},
author = {Y. Garniron and K. Gasperich and T. Applencourt and A. Benali and A. Fert{\'e} and J. Paquier and B. Pradines and R. Assaraf and P. Reinhardt and J. Toulouse and P. Barbaresco and N. Renon and G. David and J. P. Malrieu and M. V{\'e}ril and M. Caffarel and P. F. Loos and E. Giner and A. Scemama},
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1021/acs.jctc.9b00176},
journal = {J. Chem. Theory Comput.},
pages = {3591},
title = {Quantum Package 2.0: A Open-Source Determinant-Driven Suite Of Programs},
author = {J. Toulouse and P. Gori-Giorgi and A. Savin},
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
journal = {Theor. Chem. Acc.},
pages = {305},
title = {A Short-Range Correlation Energy Density Functional With Multi-Determinantal Reference},
volume = {114},
year = {2005}}
@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},
doi = {https://doi.org/10.1016/S0301-0104(96)00303-5},
issn = {0301-0104},
journal = {Chem. Phys.},
number = {2},
pages = {153--170},
title = {Polarization Propagator Study of Electronic Excitation in key Heterocyclic Molecules I. Pyrrole},
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},
doi = {https://doi.org/10.1016/S0301-0104(97)00256-5},
issn = {0301-0104},
journal = {Chem. Phys.},
number = {2},
pages = {175--190},
title = {Polarization Propagator Study of Electronic Excitation in key Heterocyclic Molecules II. Furan},
author = {Yin, Z. P. and Kutepov, A. and Kotliar, G.},
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1103/PhysRevX.3.021011},
issue = {2},
journal = {Phys. Rev. X},
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},
author = {M. K{\'a}llay and Z. Rolik and J. Csontos and P. Nagy and G. Samu and D. Mester and J. Cs{\'o}ka and B. Szab{\'o} and I. Ladj{\'a}nszki and L. Szegedy and B. Lad{\'o}czki and K. Petrov and M. Farkas and P. D. Mezei and B. H{\'e}gely.},
date-added = {2020-03-20 19:18:12 +0100},
date-modified = {2020-03-20 19:18:39 +0100},
title = {MRCC, Quantum Chemical Program},
year = {2017}}
@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},
doi = {http://dx.doi.org/10.1016/S0065-3276(05)50003-0},
editor = {H.J. \AA\ Jensen},
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)},
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},
author = {M. E. Harding and J. Vazquez and B. Ruscic and A. K. Wilson and J. Gauss and J. F. Stanton},
date-added = {2020-01-26 20:25:15 +0100},
date-modified = {2020-02-05 21:00:11 +0100},
doi = {10.1063/1.2835612},
journal = {J. Chem. Phys.},
pages = {114111},
title = {High-Accuracy Extrapolated ab Initio Thermochemistry. III. Additional Improvements and Overview},
volume = {128},
year = {2008},
bdsk-url-1 = {https://doi.org/10.1063/1.2835612}}
@article{dalton,
author = {Aidas, Kestutis and Angeli, Celestino and Bak, Keld L. and Bakken, Vebj{\o}rn and Bast, Radovan and Boman, Linus and Christiansen, Ove and Cimiraglia, Renzo and Coriani, Sonia and Dahle, P{\aa}l and Dalskov, Erik K. and Ekstr{\"o}m, Ulf and Enevoldsen, Thomas and Eriksen, Janus J. and Ettenhuber, Patrick and Fern{\'a}ndez, Berta and Ferrighi, Lara and Fliegl, Heike and Frediani, Luca and Hald, Kasper and Halkier, Asger and H{\"a}ttig, Christof and Heiberg, Hanne and Helgaker, Trygve and Hennum, Alf Christian and Hettema, Hinne and Hjerten{\ae}s, Eirik and H{\o}st, Stinne and H{\o}yvik, Ida-Marie and Iozzi, Maria Francesca and Jans{\'\i}k, Branislav and Jensen, Hans J{\o}rgen Aa. and Jonsson, Dan and J{\o}rgensen, Poul and Kauczor, Joanna and Kirpekar, Sheela and Kj{\ae}rgaard, Thomas and Klopper, Wim and Knecht, Stefan and Kobayashi, Rika and Koch, Henrik and Kongsted, Jacob and Krapp, Andreas and Kristensen, Kasper and Ligabue, Andrea and Lutn{\ae}s, Ola B. and Melo, Juan I. and Mikkelsen, Kurt V. and Myhre, Rolf H. and Neiss, Christian and Nielsen, Christian B. and Norman, Patrick and Olsen, Jeppe and Olsen, J{\'o}gvan Magnus H. and Osted, Anders and Packer, Martin J. and Pawlowski, Filip and Pedersen, Thomas B. and Provasi, Patricio F. and Reine, Simen and Rinkevicius, Zilvinas and Ruden, Torgeir A. and Ruud, Kenneth and Rybkin, Vladimir V. and Sa{\l}ek, Pawel and Samson, Claire C. M. and de Mer{\'a}s, Alfredo S{\'a}nchez and Saue, Trond and Sauer, Stephan P. A. and Schimmelpfennig, Bernd and Sneskov, Kristian and Steindal, Arnfinn H. and Sylvester-Hvid, Kristian O. and Taylor, Peter R. and Teale, Andrew M. and Tellgren, Erik I. and Tew, David P. and Thorvaldsen, Andreas J. and Th{\o}gersen, Lea and Vahtras, Olav and Watson, Mark A. and Wilson, David J. D. and Ziolkowski, Marcin and {\AA}gren, Hans},
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},
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},
author = {Angeli, C. and Cimiraglia, R. and Evangelisti, S. and Leininger, T. and Malrieu, J.-P.},
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-01-01 21:36:51 +0100},
doi = {10.1063/1.1361246},
issn = {0021-9606, 1089-7690},
journal = {J. Chem. Phys.},
language = {en},
month = jun,
number = {23},
pages = {10252-10264},
title = {Introduction of {\emph{n}} -Electron Valence States for Multireference Perturbation Theory},
volume = {114},
year = {2001},
bdsk-url-1 = {https://doi.org/10.1063/1.1361246}}
@article{Angeli_2002,
author = {Angeli, Celestino and Cimiraglia, Renzo and Malrieu, Jean-Paul},
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-01-01 21:36:51 +0100},
doi = {10.1063/1.1515317},
issn = {0021-9606, 1089-7690},
journal = {J. Chem. Phys.},
language = {en},
month = nov,
number = {20},
pages = {9138-9153},
shorttitle = {{\emph{N}} -Electron Valence State Perturbation Theory},
title = {{\emph{N}} -Electron Valence State Perturbation Theory: {{A}} Spinless Formulation and an Efficient Implementation of the Strongly Contracted and of the Partially Contracted Variants},
volume = {117},
year = {2002},
bdsk-url-1 = {https://doi.org/10.1063/1.1515317}}
@article{Angeli_2008,
author = {C. Angeli},
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-01-01 21:36:51 +0100},
journal = {J. Comput. Chem.},
pages = {1319--1333},
title = {On the Nature of the π → π∗ Ionic Excited States: The V State of Ethene as a Prototype},
volume = {30},
year = {2008}}
@article{Angeli_2009,
author = {Angeli, C. and Cimiraglia, Renzo and Cestarri, M.},
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-01-01 21:36:51 +0100},
journal = {Theor. Chem. Acc.},
pages = {287--298},
title = {A multireference n-electron Valence State Perturbation Theory study of the electronic spectrum of s-tetrazine},
volume = {123},
year = {2009}}
@article{Angeli_2010,
author = {Angeli, Celestino},
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-01-01 21:36:51 +0100},
doi = {10.1002/qua.22597},
issn = {00207608, 1097461X},
journal = {Int. J. Quantum Chem.},
language = {en},
pages = {NA-NA},
title = {An Analysis of the Dynamic $\sigma$ Polarization in the {{V}} State of Ethene},
year = {2010},
bdsk-url-1 = {https://doi.org/10.1002/qua.22597}}
@article{Applencourt_2014,
author = {Peter Belohorec and Stuart M. Rothstein and Jan Vrbik},
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-01-01 21:36:51 +0100},
doi = {10.1063/1.464838},
journal = {J. Chem. Phys.},
number = {8},
pages = {6401-6405},
title = {Infinitesimal differential diffusion quantum Monte Carlo study of CuH spectroscopic constants},
author = {Berg{\`e}s, Jacqueline and Varmenot, Nicolas and Scemama, Anthony and Abedinzadeh, Zohreh and Bobrowski, Krzysztof},
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-01-01 21:36:51 +0100},
doi = {10.1021/jp711944v},
issn = {1520-5215},
journal = {J. Phys. Chem. A},
month = {Jul},
number = {30},
pages = {7015--7026},
publisher = {American Chemical Society (ACS)},
title = {Energies, Stability and Structure Properties of Radicals Derived from Organic Sulfides Containing an Acetyl Group after the*OH Attack: ab Initio and DFT Calculations vs Experiment},
author = {Blunt, N. S. and Smart, Simon D. and Booth, George H. and Alavi, Ali},
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-01-01 21:36:51 +0100},
doi = {10.1063/1.4932595},
issn = {0021-9606, 1089-7690},
journal = {J. Chem. Phys.},
language = {en},
month = oct,
number = {13},
pages = {134117},
title = {An Excited-State Approach within Full Configuration Interaction Quantum {{Monte Carlo}}},
volume = {143},
year = {2015},
bdsk-url-1 = {https://doi.org/10.1063/1.4932595}}
@article{Blunt_2017,
author = {Blunt, N. S. and Neuscamman, Eric},
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-01-01 21:36:51 +0100},
doi = {10.1063/1.4998197},
issn = {0021-9606, 1089-7690},
journal = {J. Chem. Phys.},
language = {en},
month = nov,
number = {19},
pages = {194101},
shorttitle = {Charge-Transfer Excited States},
title = {Charge-Transfer Excited States: {{Seeking}} a Balanced and Efficient Wave Function Ansatz in Variational {{Monte Carlo}}},
volume = {147},
year = {2017},
bdsk-url-1 = {https://doi.org/10.1063/1.4998197}}
@article{Blunt_2018,
author = {N. S. Blunt},
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-01-01 21:36:51 +0100},
doi = {10.1063/1.5037923},
journal = {J. Chem. Phys.},
pages = {221101},
title = {An efficient and accurate perturbative correction to initiator full configuration interaction quantum Monte Carlo},
volume = {148},
year = {2018},
bdsk-url-1 = {https://doi.org/10.1063/1.5037923}}
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author = {S. Boblest and C. Schimeczek and G. Wunner},
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-01-01 21:36:51 +0100},
journal = {Phys. Rev. A},
pages = {012505},
volume = {89},
year = {2014}}
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author = {M. Bockrath and D. H. Cobden and J. Lu and A. G. Rinzler and R. E. Smalley and L. Balents and P. L. McEuen},
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-01-01 21:36:51 +0100},
doi = {10.1038/17569},
journal = {Nature},
pages = {598},
title = {Luttinger-liquid behaviour in carbon nanotubes},
volume = {397},
year = {1999},
bdsk-url-1 = {https://doi.org/10.1038/17569}}
@article{Boggio-Pasqua_2000,
abstract = {Realistic analytical representations of the twelve lowest singlet and triplet electronic adiabatic potential energy curves of C2 molecule are given in this article. The corresponding electronic states are correlated with C atoms both in their 3P state. A new set of high level MRCI calculations coupled with a double many-body expansion analytical \textregistered{}tting based on the extended Hartree$\pm$Fock approximate correlation energy model have been used in this work. Using RKR data available in the literature, comparison is made between our results and RKR turning points concerning the four lowest singlet states X1Sg1, A1Pu, B1Dg and BH 1Sg1 of C2. The agreement is very satisfying. q 2000 Elsevier Science B.V. All rights reserved.},
author = {{Boggio-Pasqua}, M. and Voronin, A.I. and Halvick, Ph. and Rayez, J.-C.},
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-01-01 21:36:51 +0100},
doi = {10.1016/S0166-1280(00)00442-5},
file = {/Users/loos/Zotero/storage/8BP7KA4E/Boggio-Pasqua et al. - 2000 - Analytical representations of high level ab initio.pdf},
issn = {01661280},
journal = {Journal of Molecular Structure: THEOCHEM},
language = {en},
month = oct,
number = {1-3},
pages = {159-167},
title = {Analytical Representations of High Level Ab Initio Potential Energy Curves of the {{C}} 2 Molecule},
author = {{Boggio-Pasqua}, Martial and Bearpark, Michael J. and Klene, Michael and Robb, Michael A.},
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-01-01 21:36:51 +0100},
doi = {10.1063/1.1690756},
issn = {0021-9606, 1089-7690},
journal = {J. Chem. Phys.},
language = {en},
month = may,
number = {17},
pages = {7849-7860},
title = {A Computational Strategy for Geometry Optimization of Ionic and Covalent Excited States, Applied to Butadiene and Hexatriene},
volume = {120},
year = {2004},
bdsk-url-1 = {https://doi.org/10.1063/1.1690756}}
@article{Boggio-Pasqua_2007,
author = {{Boggio-Pasqua}, Martial and Bearpark, Michael J. and Robb, Michael A.},
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-06-19 21:54:14 +0200},
doi = {10.1021/jo070452v},
journal = {J. Org. Chem.},
pages = {4497--4503},
title = {Toward a {{Mechanistic Understanding}} of the {{Photochromism}} of {{Dimethyldihydropyrenes}}},
volume = {72},
year = {2007},
bdsk-url-1 = {https://doi.org/10.1021/jo070452v}}
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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},
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}}},
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}}
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author = {D. Bressanini and P. J. Reynolds},
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journal = {Phys. Rev. Lett.},
pages = {110201},
title = {Unexpected Symmetry in the Nodal Structure of the He Atom},
volume = {95},
year = {2005}}
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author = {D. Bressanini and G. Morosi and S. Tarasco},
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-01-01 21:36:51 +0100},
journal = {J. Chem. Phys.},
pages = {204109},
title = {An investigation of nodal structures and the construction of trial wave functions},
volume = {123},
year = {2005}}
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author = {D. Bressanini and G. Morosi},
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-01-01 21:36:51 +0100},
journal = {J. Chem. Phys.},
pages = {054103},
title = {On the nodal structure of single-particle approximation based atomic wave functions},
volume = {129},
year = {2008}}
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author = {D. Bressanini},
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-01-01 21:36:51 +0100},
journal = {Phys. Rev. B},
pages = {115120},
title = {Implications of the two nodal domains conjecture for ground state fermionic wave functions},
volume = {86},
year = {2012}}
@article{Bridgeman_2000,
author = {Bridgeman, Adam J. and Rothery, Joanne},
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-01-01 21:36:51 +0100},
doi = {10.1039/a906523g},
issn = {1364-5447},
journal = {J. Chem. Soc. Dalton Trans.},
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},
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},
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},
author = {Zheng-Li Cai and David J. Tozer and Jeffrey R. Reimers},
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-01-01 21:36:51 +0100},
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.},
date-added = {2020-01-01 21:36:51 +0100},
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},
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},
author = {Casula, Michele and Moroni, Saverio and Sorella, Sandro and Filippi, Claudia},
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-01-01 21:36:51 +0100},
doi = {10.1063/1.3380831},
issn = {1089-7690},
journal = {J. Chem. Phys.},
month = {Apr},
number = {15},
pages = {154113},
publisher = {AIP Publishing},
title = {Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited},
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},
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},
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},
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},
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},
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},
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},
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}}},
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}}},
title = {Variational Quantum {{Monte Carlo}} Nonlocal Pseudopotential Approach to Solids: {{Formulation}} and Application to Diamond, Graphite, and Silicon},
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},
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}}},
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}}},
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},
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},
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}}},
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}}},
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},
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},
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},
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},
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}}},
author = {Guareschi, Riccardo and Filippi, Claudia},
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-01-01 21:36:52 +0100},
doi = {10.1021/ct400876y},
file = {/Users/loos/Zotero/storage/HJKGZLDW/Guareschi and Filippi - 2013 - Ground- and Excited-State Geometry Optimization of.pdf},
issn = {1549-9618, 1549-9626},
journal = {J. Chem. Theory Comput.},
language = {en},
month = dec,
number = {12},
pages = {5513-5525},
title = {Ground- and {{Excited}}-{{State Geometry Optimization}} of {{Small Organic Molecules}} with {{Quantum Monte Carlo}}},
volume = {9},
year = {2013},
bdsk-url-1 = {https://doi.org/10.1021/ct400876y}}
@article{Guareschi_2014,
author = {Guareschi, Riccardo and Floris, Franca Maria and Amovilli, Claudio and Filippi, Claudia},
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-01-01 21:36:52 +0100},
doi = {10.1021/ct500723s},
issn = {1549-9618, 1549-9626},
journal = {J. Chem. Theory Comput.},
language = {en},
month = dec,
number = {12},
pages = {5528-5537},
shorttitle = {Solvent {{Effects}} on {{Excited}}-{{State Structures}}},
title = {Solvent {{Effects}} on {{Excited}}-{{State Structures}}: {{A Quantum Monte Carlo}} and {{Density Functional Study}}},
volume = {10},
year = {2014},
bdsk-url-1 = {https://doi.org/10.1021/ct500723s}}
@article{Guareschi_2016a,
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},
issn = {1549-9618, 1549-9626},
journal = {J. Chem. Theory Comput.},
language = {en},
month = apr,
number = {4},
pages = {1674-1683},
shorttitle = {Introducing {{QMC}}/{{MMpol}}},
title = {Introducing {{QMC}}/{{MMpol}}: {{Quantum Monte Carlo}} in {{Polarizable Force Fields}} for {{Excited States}}},
author = {Hald, Kasper and J\o{}rgensen, Poul and Christiansen, Ove and Koch, Henrik},
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-01-01 21:36:52 +0100},
doi = {10.1063/1.1457431},
issn = {0021-9606, 1089-7690},
journal = {J. Chem. Phys.},
language = {en},
month = apr,
number = {14},
pages = {5963-5970},
title = {Implementation of Electronic Ground States and Singlet and Triplet Excitation Energies in Coupled Cluster Theory with Approximate Triples Corrections},
volume = {116},
year = {2002},
bdsk-url-1 = {https://doi.org/10.1063/1.1457431}}
@article{Hammond_1987,
author = {Brian L. Hammond and Peter J. Reynolds and William A. Lester},
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-01-01 21:36:52 +0100},
doi = {10.1063/1.453345},
journal = {J. Chem. Phys.},
month = {jul},
number = {2},
pages = {1130--1136},
publisher = {{AIP} Publishing},
title = {Valence quantum Monte Carlo with ab initio effective core potentials},
author = {Harbach, Philipp H. P. and Wormit, Michael and Dreuw, Andreas},
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-01-01 21:36:52 +0100},
doi = {10.1063/1.4892418},
file = {/Users/loos/Zotero/storage/GP5QMR6N/Harbach et al. - 2014 - The third-order algebraic diagrammatic constructio.pdf},
issn = {0021-9606, 1089-7690},
journal = {J. Chem. Phys.},
language = {en},
month = aug,
number = {6},
pages = {064113},
shorttitle = {The Third-Order Algebraic Diagrammatic Construction Method ({{ADC}}(3)) for the Polarization Propagator for Closed-Shell Molecules},
title = {The Third-Order Algebraic Diagrammatic Construction Method ({{ADC}}(3)) for the Polarization Propagator for Closed-Shell Molecules: {{Efficient}} Implementation and Benchmarking},
volume = {141},
year = {2014},
bdsk-url-1 = {https://doi.org/10.1063/1.4892418}}
@article{Hashimoto_1996,
author = {Hashimoto, T. and Nakano, H. and Hirao, K.},
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-01-01 21:36:52 +0100},
doi = {10.1063/1.471286},
file = {/Users/loos/Zotero/storage/M979MTK8/Hashimoto et al. - 1996 - Theoretical study of the valence π→π excited stat.pdf},
issn = {0021-9606, 1089-7690},
journal = {J. Chem. Phys.},
language = {en},
month = apr,
number = {16},
pages = {6244-6258},
shorttitle = {Theoretical Study of the Valence $\Pi\rightarrow\pi$* Excited States of Polyacenes},
title = {Theoretical Study of the Valence $\Pi\rightarrow\pi$* Excited States of Polyacenes: {{Benzene}} and Naphthalene},
volume = {104},
year = {1996},
bdsk-url-1 = {https://doi.org/10.1063/1.471286}}
@article{Hashimoto_1996a,
author = {Hashimoto, T. and Nakano, H. and Hirao, K.},
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-01-01 21:36:52 +0100},
doi = {10.1063/1.471286},
file = {/Users/loos/Zotero/storage/M979MTK8/Hashimoto et al. - 1996 - Theoretical study of the valence π→π excited stat.pdf},
issn = {0021-9606, 1089-7690},
journal = {J. Chem. Phys.},
language = {en},
month = apr,
number = {16},
pages = {6244-6258},
shorttitle = {Theoretical Study of the Valence $\Pi\rightarrow\pi$* Excited States of Polyacenes},
title = {Theoretical Study of the Valence $\Pi\rightarrow\pi$* Excited States of Polyacenes: {{Benzene}} and Naphthalene},
volume = {104},
year = {1996},
bdsk-url-1 = {https://doi.org/10.1063/1.471286}}
@article{Hattig_2000,
author = {H\"attig, C. and Weigend, F.},
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-01-01 21:36:52 +0100},
journal = {J. Chem. Phys.},
pages = {5154--5161},
title = {CC2 Excitation Energy Calculations on Large Molecules Using the Resolution of the Identity Approximation},
volume = 113,
year = 2000}
@article{Hattig12,
author = {C. Hattig and W. Klopper and A. Kohn and D. P. Tew},
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-01-01 21:36:52 +0100},
journal = {Chem. Rev.},
pages = {4},
volume = {112},
year = {2012}}
@article{Hay_1974,
author = {Hay, P. Jeffrey and Shavitt, Isaiah},
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-01-01 21:36:52 +0100},
doi = {10.1063/1.1681456},
issn = {0021-9606, 1089-7690},
journal = {J. Chem. Phys.},
language = {en},
month = apr,
number = {7},
pages = {2865-2877},
title = {{\emph{Ab Initio}} Configuration Interaction Studies of the $\pi$-Electron States of Benzene},
volume = {60},
year = {1974},
bdsk-url-1 = {https://doi.org/10.1063/1.1681456}}
@article{Head-Gordon_1994,
author = {M. Head-Gordon and R. J. Rico and M. Oumi and T. J. Lee},
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2022-02-12 16:53:18 +0100},
doi = {10.1016/0009-2614(94)00070-0},
journal = {Chem. Phys. Lett.},
pages = {21-29},
title = {A Doubles Correction To Electronic Excited States From Configuration Interaction In The Space Of Single Substitutions},
author = {Hsu, Chao-Ping and Hirata, So 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/jp0024367},
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shorttitle = {Ground-{{State Energy}} as a {{Simple Sum}} of {{Orbital Energies}} in {{Kohn}}-{{Sham Theory}}},
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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.},
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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},
author = {Palmer, Michael H. and Walker, Isobel C.},
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number = {1},
pages = {113-121},
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author = {Palmer, Michael H. and Walker, Isobel C.},
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language = {en},
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number = {1-2},
pages = {187-200},
title = {The Electronic States of the Azines. {{V}}. {{Pyridazine}}, Studied by {{VUV}} Absorption, near Threshold Electron Energy-Loss Spectroscopy and Ab Initio Multi-Reference Configuration Interaction Calculations},
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pages = {18A514},
title = {Ensemble Density Variational Methods with Self- and Ghost-Interaction-Corrected Functionals},
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author = {Paterson, Martin J. and Christiansen, Ove and Paw\l{}owski, Filip and J\o{}rgensen, Poul and H\"attig, Christof and Helgaker, Trygve and Sa\l{}ek, Pawe\l},
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language = {en},
month = feb,
number = {5},
pages = {054322},
title = {Benchmarking Two-Photon Absorption with {{CC3}} Quadratic Response Theory, and Comparison with Density-Functional Response Theory},
volume = {124},
year = {2006},
bdsk-url-1 = {https://doi.org/10.1063/1.2163874}}
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volume = {130},
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journal = {J. Chem. Phys.},
language = {en},
month = mar,
number = {9},
pages = {094107},
shorttitle = {Excited State Calculations Using Phaseless Auxiliary-Field Quantum {{Monte Carlo}}},
title = {Excited State Calculations Using Phaseless Auxiliary-Field Quantum {{Monte Carlo}}: {{Potential}} Energy Curves of Low-Lying {{C2}} Singlet States},
volume = {130},
year = {2009},
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title = {Doubly {{Excited Character}} or {{Static Correlation}} of the {{Reference State}} in the {{Controversial}} 2 {\textsuperscript{1}} {{A}} {\textsubscript{g}} {{State}} of {\emph{Trans}} -{{Butadiene}}?},
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file = {/Users/loos/Zotero/storage/QI89EFQI/Smith et al. - 2016 - Exact thermal density functional theory for a mode.pdf},
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journal = {Phys. Rev. B},
language = {en},
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pages = {245131},
shorttitle = {Exact Thermal Density Functional Theory for a Model System},
title = {Exact Thermal Density Functional Theory for a Model System: {{Correlation}} Components and Accuracy of the Zero-Temperature Exchange-Correlation Approximation},
author = {S. Stopkowicz and J. Gauss and K. K. Lange and E. I. Tellgren and T. Helgaker},
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year = {2015}}
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author = {Strodel, Paul and Tavan, Paul},
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pages = {4677-4683},
title = {A Revised {{MRCI}}-Algorithm Coupled to an Effective Valence-Shell {{Hamiltonian}}. {{II}}. {{Application}} to the Valence Excitations of Butadiene},
volume = {117},
year = {2002},
bdsk-url-1 = {https://doi.org/10.1063/1.1497678}}
@article{Su_2011,
author = {Su, Peifeng and Wu, Jifang and Gu, Junjing and Wu, Wei and Shaik, Sason and Hiberty, Philippe C.},
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doi = {10.1021/ct100577v},
issn = {1549-9618, 1549-9626},
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language = {en},
month = jan,
number = {1},
pages = {121-130},
shorttitle = {Bonding {{Conundrums}} in the {{C}} {\textsubscript{2}} {{Molecule}}},
title = {Bonding {{Conundrums}} in the {{C}} {\textsubscript{2}} {{Molecule}}: {{A Valence Bond Study}}},
volume = {7},
year = {2011},
bdsk-url-1 = {https://doi.org/10.1021/ct100577v}}
@article{Sundstrom_2014,
author = {Sundstrom, Eric J. and {Head-Gordon}, Martin},
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pages = {114103},
title = {Non-Orthogonal Configuration Interaction for the Calculation of Multielectron Excited States},
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year = {2014},
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address = {New York},
author = {A. Szabo and N. S. Ostlund},
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title = {Modern quantum chemistry},
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@article{Szalay_1990,
author = {Szalay, P. G. and Cs\'asz\'ar, A. G. and Fogarasi, G. and Karpfen, A. and Lischka, H.},
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title = {An {\emph{a}} {\emph{b}} {\emph{i}} {\emph{n}} {\emph{i}} {\emph{t}} {\emph{i}} {\emph{o}} Study of the Structure and Vibrational Spectra of Allyl and 1,4-pentadienyl Radicals},
author = {Tapavicza, Enrico and Tavernelli, Ivano and Rothlisberger, Ursula and Filippi, Claudia and Casida, Mark E.},
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author = {Tawada, Yoshihiro and Tsuneda, Takao and Yanagisawa, Susumu and Yanai, Takeshi and Hirao, Kimihiko},
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@article{Theophilou_1979,
abstract = {In this paper it is shown that the density can be used as the basic variable for calculating the properties of excited states. The correspondence is not between an eigenstate and its density, as is the case with the ground state, but between the subspace spanned by the number of lowest-energy eigenstates and the sum of their densities. An extension of the Hohenberg-Kohn-Sham theory for excited states has also been developed. The equations derived are similar in form to those for the ground-state density but the interpretation is different. The lowest-order approximation of the present theory coincides with Slater's `transition-state' theory.},
author = {Theophilou, A K},
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-01-01 21:36:52 +0100},
doi = {10.1088/0022-3719/12/24/013},
file = {/Users/loos/Zotero/storage/BKC3FYW9/Theophilou - 1979 - The energy density functional formalism for excite.pdf},
issn = {0022-3719},
journal = {J. Phys. C},
language = {en},
month = dec,
number = {24},
pages = {5419-5430},
title = {The Energy Density Functional Formalism for Excited States},
abstract = {In this paper it is shown that the density can be used as the basic variable for calculating the properties of excited states. The correspondence is not between an eigenstate and its density, as is the case with the ground state, but between the subspace spanned by the number of lowest-energy eigenstates and the sum of their densities. An extension of the Hohenberg-Kohn-Sham theory for excited states has also been developed. The equations derived are similar in form to those for the ground-state density but the interpretation is different. The lowest-order approximation of the present theory coincides with Slater's `transition-state' theory.},
author = {Theophilou, A K},
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-01-01 21:36:52 +0100},
doi = {10.1088/0022-3719/12/24/013},
file = {/Users/loos/Zotero/storage/E5Y224GW/Theophilou - 1979 - The energy density functional formalism for excite.pdf},
issn = {0022-3719},
journal = {J. Phys. C Solid State Phys.},
language = {en},
month = dec,
number = {24},
pages = {5419-5430},
title = {The Energy Density Functional Formalism for Excited States},
title = {Full Optimization of {{Jastrow}}\textendash{{Slater}} Wave Functions with Application to the First-Row Atoms and Homonuclear Diatomic Molecules},
volume = {128},
year = {2008},
bdsk-url-1 = {https://doi.org/10.1063/1.2908237}}
@article{Trail_2015,
author = {J. R. Trail and R. J. Needs},
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-01-01 21:36:52 +0100},
doi = {10.1063/1.4907589},
journal = {J. Chem. Phys.},
number = {6},
pages = {064110},
title = {Correlated electron pseudopotentials for 3d-transition metals},
author = {Tuna, Deniz and Lefrancois, Daniel and Wola\'nski, \L{}ukasz and Gozem, Samer and Schapiro, Igor and Andruni\'ow, Tadeusz and Dreuw, Andreas and Olivucci, Massimo},
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-01-01 21:36:52 +0100},
doi = {10.1021/acs.jctc.5b00022},
issn = {1549-9618, 1549-9626},
journal = {J. Chem. Theory Comput.},
language = {en},
month = dec,
number = {12},
pages = {5758-5781},
title = {Assessment of {{Approximate Coupled}}-{{Cluster}} and {{Algebraic}}-{{Diagrammatic}}-{{Construction Methods}} for {{Ground}}- and {{Excited}}-{{State Reaction Paths}} and the {{Conical}}-{{Intersection Seam}} of a {{Retinal}}-{{Chromophore Model}}},
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},
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},
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}}},
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}}},
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},
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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},
author = {Wiberg, K. B. and Stratmann, R. E. and Frisch, M. J.},
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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},
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},
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},
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,
number = {1-3},
pages = {51-57},
title = {A New Hybrid Exchange\textendash{}Correlation Functional Using the {{Coulomb}}-Attenuating Method ({{CAM}}-{{B3LYP}})},
title = {Equation of {{Motion Theory}} for {{Excited States}} in {{Variational Monte Carlo}} and the {{Jastrow Antisymmetric Geminal Power}} in {{Hilbert Space}}},
journal = {Journal of Chemical Theory and Computation},
note = {PMID: 30347156},
number = {12},
pages = {6240-6252},
title = {Interplay between Electronic Correlation and Metal--Ligand Delocalization in the Spectroscopy of Transition Metal Compounds: Case Study on a Series of Planar Cu2+ Complexes},
author = {C. Hattig and W. Klopper and A. Kohn and D. P. Tew},
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doi = {10.1021/cr200168z},
journal = {Chem. Rev.},
pages = {4},
title = {Explicitly Correlated Electrons in Molecules},
volume = {112},
year = {2012},
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@article{Kesharwani_2018,
author = {M. K. Kesharwani and N. Sylvetsky and A. Kohn and D. P. Tew and Jan M. L. Martin},
date-added = {2019-10-24 20:19:01 +0200},
date-modified = {2019-10-24 20:19:22 +0200},
doi = {10.1063/1.5048665},
journal = {J. Chem. Phys.},
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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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