From 122ae23bfefe64e3e166a8c964605ffbb0ca4bbb Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Thu, 19 Nov 2020 12:07:46 +0100 Subject: [PATCH] clean up bibtex --- Manuscript/QUESTDB.bib | 1744 +--------------------------------------- 1 file changed, 31 insertions(+), 1713 deletions(-) diff --git a/Manuscript/QUESTDB.bib b/Manuscript/QUESTDB.bib index 3133ebe..18af962 100644 --- a/Manuscript/QUESTDB.bib +++ b/Manuscript/QUESTDB.bib @@ -14,11 +14,9 @@ date-modified = {2020-11-19 11:35:04 +0100}, doi = {10.1021/jp962071j}, eprint = {https://doi.org/10.1021/jp962071j}, - journal = {The Journal of Physical Chemistry}, - number = {50}, + journal = {J. Phys. Chem.}, pages = {19357-19363}, title = {ONIOM: A Multilayered Integrated MO + MM Method for Geometry Optimizations and Single Point Energy Predictions. A Test for Diels-Alder Reactions and Pt(P(t-Bu)3)2 + H2 Oxidative Addition}, - url = {https://doi.org/10.1021/jp962071j}, volume = {100}, year = {1996}, Bdsk-Url-1 = {https://doi.org/10.1021/jp962071j}} @@ -29,11 +27,9 @@ date-modified = {2020-11-19 11:33:49 +0100}, doi = {10.1063/1.472235}, eprint = {https://doi.org/10.1063/1.472235}, - journal = {The Journal of Chemical Physics}, - number = {9}, + journal = {J. Chem. 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Phys.}, pages = {51--59}, title = {Higher-Order Equation-of-Motion Coupled-Cluster Methods}, volume = 121, @@ -146,10 +137,8 @@ doi = {10.1063/1.1589003}, eprint = {https://doi.org/10.1063/1.1589003}, journal = {J. Chem. Phys.}, - number = {6}, pages = {2991--3004}, title = {Analytic First Derivatives for General Coupled-Cluster and Configuration Interaction Models}, - url = {https://doi.org/10.1063/1.1589003}, volume = {119}, year = {2003}, Bdsk-Url-1 = {https://doi.org/10.1063/1.1589003}} @@ -171,10 +160,8 @@ doi = {10.1063/1.1416173}, eprint = {https://doi.org/10.1063/1.1416173}, journal = {J. Chem. Phys.}, - number = {18}, pages = {8263-8266}, title = {Coupled-Cluster Theory for Excited Electronic States: The Full Equation-Of-Motion Coupled-Cluster Single, Double, and Triple Excitation Method}, - url = {https://doi.org/10.1063/1.1416173}, volume = {115}, year = {2001}, Bdsk-Url-1 = {https://doi.org/10.1063/1.1416173}} @@ -187,10 +174,8 @@ doi = {10.1002/(SICI)1097-461X(1998)68:1<1::AID-QUA1>3.0.CO;2-Z}, eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/%28SICI%291097-461X%281998%2968%3A1%3C1%3A%3AAID-QUA1%3E3.0.CO%3B2-Z}, journal = {Int. J. 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Chem.}, keywords = {second-order perturbation-theory, electronically excited state, potential energy surface, geometry optimization, conical intersection}, - number = {3}, pages = {298--309}, publisher = {Wiley Subscription Services, Inc., A Wiley Company}, title = {Ground and Excited State CASPT2 Geometry Optimizations of Small Organic Molecules}, - url = {http://dx.doi.org/10.1002/jcc.10145}, volume = {24}, year = {2003}, Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.10145}} @@ -966,10 +907,8 @@ doi = {10.1021/ct500495n}, eprint = {http://dx.doi.org/10.1021/ct500495n}, journal = {J. Chem. Theory Comput.}, - number = {9}, pages = {3757-3765}, title = {Benchmarking Coupled Cluster Methods on Valence Singlet Excited States}, - url = {http://dx.doi.org/10.1021/ct500495n}, volume = {10}, year = {2014}, Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500495n}} @@ -981,10 +920,8 @@ doi = {10.1021/acs.jctc.6b00403}, eprint = {http://dx.doi.org/10.1021/acs.jctc.6b00403}, journal = {J. Chem. Theory Comput.}, - number = {9}, pages = {4400--4422}, title = {Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks of Electronically Excited States}, - url = {http://dx.doi.org/10.1021/acs.jctc.6b00403}, volume = {12}, year = {2016}, Bdsk-File-1 = {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}, @@ -997,10 +934,8 @@ doi = {10.1021/ct400097b}, eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct400097b}, journal = {J. 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Phys.}, - number = {10}, pages = {5021--5036}, title = {Analytic Gradients for Excited States in the Coupled-Cluster Model CC2 Employing the Resolution-Of-The-Identity Approximation}, - url = {http://scitation.aip.org/content/aip/journal/jcp/119/10/10.1063/1.1597635}, volume = {119}, year = {2003}, Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/119/10/10.1063/1.1597635}, @@ -1495,7 +1383,6 @@ date-modified = {2020-09-03 21:56:17 +0200}, doi = {10.1021/acs.jctc.7b00725}, journal = {J. Chem. Theory Comput.}, - month = {Oct}, publisher = {American Chemical Society}, title = {{Adaptive Configuration Interaction for Computing Challenging Electronic Excited States with Tunable Accuracy}}, year = {2017}, @@ -1522,7 +1409,6 @@ issn = {00092614}, journal = {Chem. Phys. 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Lett.}, - month = {May}, numpages = {0}, pages = {4514--4517}, publisher = {American Physical Society}, title = {Optical Absorption of Insulators and the Electron-Hole Interaction: An Ab Initio Calculation}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.80.4514}, volume = {80}, year = {1998}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.80.4514}, @@ -2357,8 +2169,6 @@ issn = {0002-7863}, journal = {Journal of the American Chemical Society}, language = {en}, - month = feb, - number = {5}, pages = {1737-1744}, shorttitle = {The Mechanism of Ground-State-Forbidden Photochemical Pericyclic Reactions}, title = {The Mechanism of Ground-State-Forbidden Photochemical Pericyclic Reactions: Evidence for Real Conical Intersections}, @@ -2374,7 +2184,6 @@ issn = {0306-0012, 1460-4744}, journal = {Chem. Soc. Rev.}, language = {en}, - number = {5}, pages = {321}, title = {Potential Energy Surface Crossings in Organic Photochemistry}, volume = {25}, @@ -2386,14 +2195,11 @@ date-added = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200}, doi = {10.1103/PhysRevB.49.4973}, - issue = {7}, journal = {Phys. Rev. B}, - month = {Feb}, numpages = {0}, pages = {4973--4980}, publisher = {American Physical Society}, title = {Self-Energy Effects on the Surface-State Energies of H-Si(111)1\ifmmode\times\else\texttimes\fi{}1}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.49.4973}, volume = {49}, year = {1994}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.49.4973}, @@ -2404,14 +2210,11 @@ date-added = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200}, doi = {10.1103/PhysRevB.51.6868}, - issue = {11}, journal = {Phys. Rev. B}, - month = {Mar}, numpages = {0}, pages = {6868--6875}, publisher = {American Physical Society}, title = {Quasiparticle Band Structure of Bulk Hexagonal Boron Nitride and Related Systems}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.51.6868}, volume = {51}, year = {1995}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.51.6868}, @@ -2423,7 +2226,6 @@ date-modified = {2020-05-21 08:47:22 +0200}, doi = {10.1063/1.3655352}, journal = {Appl. Phys. Lett.}, - number = {17}, pages = {171909}, title = {Charge-Transfer Excitations in Molecular Donor-Acceptor Complexes within the Many-Body Bethe-Salpeter Approach}, volume = {99}, @@ -2435,12 +2237,10 @@ date-added = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200}, doi = {10.1039/C7CS00049A}, - issue = {3}, journal = {Chem. Soc. Rev.}, pages = {1022-1043}, publisher = {The Royal Society of Chemistry}, title = {The Bethe--Salpeter equation in chemistry: relations with TD-DFT{,} applications and challenges}, - url = {http://dx.doi.org/10.1039/C7CS00049A}, volume = {47}, year = {2018}, Bdsk-Url-1 = {http://dx.doi.org/10.1039/C7CS00049A}} @@ -2450,14 +2250,11 @@ 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}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.69.155112}, volume = {69}, year = {2004}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.69.155112}, @@ -2472,7 +2269,6 @@ issn = {2051-6347, 2051-6355}, journal = {Mater. Horiz.}, language = {en}, - number = {1}, pages = {17-19}, title = {Mind the Gap!}, volume = {1}, @@ -2484,14 +2280,11 @@ date-added = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200}, doi = {10.1103/PhysRevB.78.085125}, - issue = {8}, journal = {Phys. Rev. B}, - month = {Aug}, numpages = {9}, pages = {085125}, publisher = {American Physical Society}, title = {Accurate $GW$ self-energies in a plane-wave basis using only a few empty states: Towards large systems}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.78.085125}, volume = {78}, year = {2008}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.78.085125}, @@ -2503,7 +2296,6 @@ date-modified = {2020-05-21 08:42:08 +0200}, doi = {10.1063/1.4922489}, journal = {J. Chem. Phys.}, - number = {24}, pages = {244101}, title = {A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules}, volume = {142}, @@ -2519,7 +2311,6 @@ issn = {00104655}, journal = {Comput. Phys. Commun.}, language = {en}, - month = nov, pages = {149--161}, shorttitle = {Molgw 1}, title = {Molgw 1: {{Many}}-Body Perturbation Theory Software for Atoms, Molecules, and Clusters}, @@ -2532,14 +2323,11 @@ date-added = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200}, doi = {10.1103/PhysRevLett.83.2230}, - issue = {11}, journal = {Phys. Rev. Lett.}, - month = {Sep}, numpages = {0}, pages = {2230--2233}, publisher = {American Physical Society}, title = {Inelastic Lifetimes of Hot Electrons in Real Metals}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.83.2230}, volume = {83}, year = {1999}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.83.2230}, @@ -2554,8 +2342,6 @@ issn = {0031-9007, 1079-7114}, journal = {Phys. Rev. Lett.}, language = {en}, - month = apr, - number = {14}, pages = {146403}, 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}}}, @@ -2596,8 +2382,6 @@ 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}, @@ -2613,8 +2397,6 @@ 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}, @@ -2638,10 +2420,8 @@ 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}, - url = {http://scitation.aip.org/content/aip/journal/jcp/103/17/10.1063/1.470315}, volume = {103}, year = {1995}, Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/103/17/10.1063/1.470315}, @@ -2664,14 +2444,11 @@ date-added = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200}, doi = {10.1103/PhysRevLett.104.226804}, - issue = {22}, journal = {Phys. Rev. Lett.}, - month = {Jun}, numpages = {4}, pages = {226804}, publisher = {American Physical Society}, title = {Strong Charge-Transfer Excitonic Effects and the Bose-Einstein Exciton Condensate in Graphane}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.104.226804}, volume = {104}, year = {2010}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.104.226804}, @@ -2682,14 +2459,11 @@ date-added = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200}, doi = {10.1103/PhysRevB.88.195152}, - issue = {19}, journal = {Phys. Rev. B}, - month = {Nov}, numpages = {5}, pages = {195152}, publisher = {American Physical Society}, title = {Frenkel versus charge-transfer exciton dispersion in molecular crystals}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.88.195152}, volume = {88}, year = {2013}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.88.195152}, @@ -2704,8 +2478,6 @@ issn = {1050-2947, 1094-1622}, journal = {Phys. Rev. A}, language = {en}, - month = jan, - number = {1}, pages = {012511}, title = {Variational Energy Functionals of the {{Green}} Function and of the Density Tested on Molecules}, volume = {73}, @@ -2720,8 +2492,6 @@ issn = {0163-1829, 1095-3795}, journal = {Phys. Rev. B}, language = {en}, - month = oct, - number = {15}, pages = {11000--11007}, title = {Self-Consistent {{{\emph{GW}}}} for a Quasi-One-Dimensional Semiconductor}, volume = {52}, @@ -2733,14 +2503,11 @@ date-added = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200}, doi = {10.1103/PhysRevLett.84.2457}, - issue = {11}, journal = {Phys. Rev. Lett.}, - month = {Mar}, numpages = {0}, pages = {2457--2460}, publisher = {American Physical Society}, title = {Excitonic and Quasiparticle Gaps in Si Nanocrystals}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.84.2457}, volume = {84}, year = {2000}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.84.2457}, @@ -2754,8 +2521,6 @@ issn = {2469-9950, 2469-9969}, journal = {Physical Review B}, language = {en}, - month = oct, - number = {15}, pages = {155141}, shorttitle = {Photoemission Spectra from Reduced Density Matrices}, title = {Photoemission Spectra from Reduced Density Matrices: {{The}} Band Gap in Strongly Correlated Systems}, @@ -2785,8 +2550,6 @@ issn = {0009-2665, 1520-6890}, journal = {Chem. Rev.}, language = {en}, - month = nov, - number = {11}, pages = {4009--4037}, title = {Single-{{Reference}} Ab {{Initio Methods}} for the {{Calculation}} of {{Excited States}} of {{Large Molecules}}}, volume = {105}, @@ -2799,7 +2562,6 @@ date-modified = {2020-05-21 08:45:34 +0200}, doi = {10.1063/1.5090605}, journal = {J. Chem. Phys.}, - number = {17}, pages = {174120}, title = {Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA}, volume = {150}, @@ -2838,10 +2600,8 @@ eprint = {https://doi.org/10.1021/acs.jctc.8b01271}, journal = {J. Chem. Theory Comput.}, note = {PMID: 30998361}, - number = {6}, pages = {3710-3720}, title = {Koopmans Meets Bethe--Salpeter: Excitonic Optical Spectra without GW}, - url = {https://doi.org/10.1021/acs.jctc.8b01271}, volume = {15}, year = {2019}, Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b01271}} @@ -2854,8 +2614,6 @@ issn = {1098-0121, 1550-235X}, journal = {Phys. Rev. B}, language = {en}, - month = mar, - number = {11}, pages = {115123}, title = {First-Principles {{GW}} Calculations for {{DNA}} and {{RNA}} Nucleobases}, volume = {83}, @@ -2867,14 +2625,11 @@ date-added = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200}, doi = {10.1103/PhysRevB.84.155104}, - issue = {15}, journal = {Phys. Rev. B}, - month = {Oct}, numpages = {5}, pages = {155104}, publisher = {American Physical Society}, title = {Electron-phonon coupling in the C${}_{60}$ fullerene within the many-body $GW$ approach}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.84.155104}, volume = {84}, year = {2011}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.84.155104}, @@ -2907,10 +2662,8 @@ doi = {10.1063/1.3624731}, eprint = {https://doi.org/10.1063/1.3624731}, journal = {J. Chem. Phys.}, - number = {7}, pages = {074105}, title = {An O(N3) implementation of Hedin's GW approximation for molecules}, - url = {https://doi.org/10.1063/1.3624731}, volume = {135}, year = {2011}, Bdsk-Url-1 = {https://doi.org/10.1063/1.3624731}} @@ -2923,8 +2676,6 @@ 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}, volume = {74}, @@ -2936,14 +2687,11 @@ date-added = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200}, doi = {10.1103/PhysRevB.78.085103}, - issue = {8}, journal = {Phys. Rev. B}, - month = {Aug}, numpages = {13}, pages = {085103}, publisher = {American Physical Society}, title = {Efficient $\mathcal{O}({N}^{2})$ approach to solve the Bethe-Salpeter equation for excitonic bound states}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.78.085103}, volume = {78}, year = {2008}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.78.085103}, @@ -2958,8 +2706,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = sep, - number = {11}, pages = {114105}, title = {Developing the Random Phase Approximation Into a Practical Post-{{Kohn}}\textendash{}{{Sham}} Correlation Model}, volume = {129}, @@ -2974,10 +2720,8 @@ eprint = {https://doi.org/10.1021/acs.jctc.9b01025}, journal = {J. Chem. Theory Comput.}, note = {PMID: 32074452}, - number = {4}, pages = {2216-2223}, title = {Accelerating Time-Dependent Density Functional Theory and GW Calculations for Molecules and Nanoclusters with Symmetry Adapted Interpolative Separable Density Fitting}, - url = {https://doi.org/10.1021/acs.jctc.9b01025}, volume = {16}, year = {2020}, Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.9b01025}} @@ -2991,8 +2735,6 @@ issn = {0163-1829, 1095-3795}, journal = {Phys. Rev. B}, language = {en}, - month = jan, - number = {7}, pages = {075112}, title = {Self-Consistent Calculation of Total Energies of the Electron Gas Using Many-Body Perturbation Theory}, volume = {63}, @@ -3016,14 +2758,11 @@ date-added = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200}, doi = {10.1103/PhysRevB.81.115105}, - issue = {11}, journal = {Phys. Rev. B}, - month = {Mar}, numpages = {17}, pages = {115105}, publisher = {American Physical Society}, title = {GW method with the self-consistent Sternheimer equation}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.81.115105}, volume = {81}, year = {2010}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.81.115105}, @@ -3034,14 +2773,11 @@ date-added = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200}, doi = {10.1103/PhysRevB.37.10159}, - issue = {17}, journal = {Phys. Rev. B}, - month = {Jun}, numpages = {0}, pages = {10159--10175}, publisher = {American Physical Society}, title = {Self-Energy Operators and Exchange-Correlation Potentials in Semiconductors}, - url = {http://link.aps.org/doi/10.1103/PhysRevB.37.10159}, volume = {37}, year = {1988}, Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.37.10159}, @@ -3056,7 +2792,6 @@ journal = {Front. Chem.}, pages = {377}, title = {The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy}, - url = {https://www.frontiersin.org/article/10.3389/fchem.2019.00377}, volume = {7}, year = {2019}, Bdsk-Url-1 = {https://www.frontiersin.org/article/10.3389/fchem.2019.00377}, @@ -3068,7 +2803,6 @@ date-modified = {2020-05-21 08:44:46 +0200}, doi = {10.1021/acs.jctc.8b00014}, journal = {J. Chem. Theory Comput.}, - number = {4}, pages = {2127-2136}, title = {Accuracy Assessment of GW Starting Points for Calculating Molecular Excitation Energies Using the Bethe--Salpeter Formalism}, volume = {14}, @@ -3094,10 +2828,8 @@ doi = {10.1063/1.462485}, eprint = {https://doi.org/10.1063/1.462485}, journal = {J. Chem. Phys.}, - number = {1}, pages = {489-494}, title = {Laplace transform techniques in M{\o}ller--Plesset perturbation theory}, - url = {https://doi.org/10.1063/1.462485}, volume = {96}, year = {1992}, Bdsk-Url-1 = {https://doi.org/10.1063/1.462485}} @@ -3109,10 +2841,8 @@ doi = {10.1063/1.4974320}, eprint = {https://doi.org/10.1063/1.4974320}, journal = {J. Chem. Phys.}, - number = {4}, pages = {044303}, title = {Quantitative characterization of exciton from GW + Bethe-Salpeter calculation}, - url = {https://doi.org/10.1063/1.4974320}, volume = {146}, year = {2017}, Bdsk-Url-1 = {https://doi.org/10.1063/1.4974320}} @@ -3138,8 +2868,6 @@ issn = {0031-9007, 1079-7114}, journal = {Phys. Rev. Lett.}, language = {en}, - month = jul, - number = {4}, pages = {788--791}, title = {Total {{Energies}} from {{GW Calculations}}}, volume = {83}, @@ -3152,7 +2880,6 @@ date-modified = {2020-05-18 21:40:28 +0200}, file = {/Users/loos/Zotero/storage/EX4CWKJL/Holm_2000.pdf}, journal = {Phys. Rev. B}, - number = {8}, pages = {4858}, title = {Total Energy from the {{Galitskii}}-{{Migdal}} Formula Using Realistic Spectral Functions}, volume = {62}, @@ -3165,10 +2892,8 @@ doi = {10.1063/1.5051028}, eprint = {https://doi.org/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}, - url = {https://doi.org/10.1063/1.5051028}, volume = {149}, year = {2018}, Bdsk-Url-1 = {https://doi.org/10.1063/1.5051028}} @@ -3180,10 +2905,8 @@ doi = {10.1063/1.5047030}, eprint = {https://doi.org/10.1063/1.5047030}, journal = {J. Chem. Phys.}, - number = {14}, pages = {144106}, title = {Bethe-Salpeter correlation energies of atoms and molecules}, - url = {https://doi.org/10.1063/1.5047030}, volume = {149}, year = {2018}, Bdsk-Url-1 = {https://doi.org/10.1063/1.5047030}} @@ -3195,10 +2918,8 @@ doi = {10.1063/1.5093396}, eprint = {https://doi.org/10.1063/1.5093396}, journal = {J. Chem. Phys.}, - number = {21}, pages = {214112}, title = {GW Quasiparticle Energies of Atoms in Strong Magnetic Fields}, - url = {https://doi.org/10.1063/1.5093396}, volume = {150}, year = {2019}, Bdsk-Url-1 = {https://doi.org/10.1063/1.5093396}} @@ -3211,7 +2932,6 @@ 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}, volume = {12}, @@ -3227,8 +2947,6 @@ issn = {03010104}, journal = {Chem. Phys.}, language = {en}, - month = nov, - number = {1}, pages = {120-129}, title = {Assessment of Dressed Time-Dependent Density-Functional Theory for the Low-Lying Valence States of 28 Organic Chromophores}, volume = {391}, @@ -3240,14 +2958,11 @@ date-added = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200}, doi = {10.1103/PhysRevLett.92.147402}, - issue = {14}, journal = {Phys. Rev. Lett.}, - month = {Apr}, numpages = {4}, pages = {147402}, publisher = {American Physical Society}, title = {Lowest Optical Excitations in Molecular Crystals: Bound Excitons versus Free Electron-Hole Pairs in Anthracene}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.92.147402}, volume = {92}, year = {2004}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.92.147402}, @@ -3258,14 +2973,11 @@ date-added = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200}, doi = {10.1103/PhysRevB.71.081202}, - issue = {8}, journal = {Phys. Rev. B}, - month = {Feb}, numpages = {4}, pages = {081202}, publisher = {American Physical Society}, title = {Oligoacene exciton binding energies: Their dependence on molecular size}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.71.081202}, volume = {71}, year = {2005}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.71.081202}, @@ -3280,8 +2992,6 @@ issn = {2469-9950, 2469-9969}, journal = {Phys. Rev. B}, language = {en}, - month = aug, - number = {8}, pages = {085125}, 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}, @@ -3298,8 +3008,6 @@ issn = {1549-9618, 1549-9626}, journal = {J. Chem. Theory Comput.}, language = {en}, - month = may, - number = {5}, pages = {2135--2146}, title = {Benchmarking the {{{\emph{GW}}}} {{Approximation}} and {{Bethe}}\textendash{}{{Salpeter Equation}} for {{Groups IB}} and {{IIB Atoms}} and {{Monoxides}}}, volume = {13}, @@ -3312,7 +3020,6 @@ date-modified = {2020-05-18 21:40:28 +0200}, file = {/Users/loos/Zotero/storage/3WVHH8EH/Hybertsen_1985.pdf}, journal = {Phys. Rev. Lett.}, - number = {13}, pages = {1418}, shorttitle = {First-Principles Theory of Quasiparticles}, title = {First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators}, @@ -3327,8 +3034,6 @@ issn = {0163-1829}, journal = {Phys. Rev. B}, language = {en}, - month = oct, - number = {8}, pages = {5390--5413}, shorttitle = {Electron Correlation in Semiconductors and Insulators}, title = {Electron Correlation in Semiconductors and Insulators: {{Band}} Gaps and Quasiparticle Energies}, @@ -3342,8 +3047,6 @@ date-modified = {2020-05-21 08:42:32 +0200}, doi = {10.1021/acs.jctc.5b00304}, journal = {J. Chem. Theory Comput.}, - month = jul, - number = {7}, pages = {3290-3304}, title = {Benchmarking the {{Bethe}}\textendash{}{{Salpeter Formalism}} on a {{Standard Organic Molecular Set}}}, volume = {11}, @@ -3356,7 +3059,6 @@ date-modified = {2020-05-21 08:42:59 +0200}, doi = {10.1021/acs.jctc.5b00619}, journal = {J. Chem. Theory Comput.}, - number = {11}, pages = {5340-5359}, title = {0--0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life Compounds}, volume = {11}, @@ -3369,7 +3071,6 @@ date-modified = {2020-05-21 08:44:05 +0200}, doi = {10.1021/acs.jpclett.7b00381}, journal = {J. Phys. Chem. Lett.}, - number = {7}, pages = {1524-1529}, title = {Is the Bethe--Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD}, volume = {8}, @@ -3382,7 +3083,6 @@ date-modified = {2020-05-21 08:43:58 +0200}, doi = {10.1021/acs.jctc.6b01169}, journal = {J. Chem. Theory Comput.}, - number = {2}, pages = {767-783}, title = {Benchmark of Bethe-Salpeter for Triplet Excited-States}, volume = {13}, @@ -3394,14 +3094,11 @@ date-added = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200}, doi = {10.1103/PhysRevB.81.115433}, - issue = {11}, journal = {Phys. Rev. B}, - month = {Mar}, numpages = {9}, pages = {115433}, publisher = {American Physical Society}, title = {Diabatic states of a photoexcited retinal chromophore from ab initio many-body perturbation theory}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.81.115433}, volume = {81}, year = {2010}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.81.115433}, @@ -3415,10 +3112,8 @@ eprint = {https://doi.org/10.1021/ct5001268}, journal = {Journal of Chemical Theory and Computation}, note = {PMID: 26580770}, - number = {6}, pages = {2498-2507}, title = {Low Scaling Algorithms for the Random Phase Approximation: Imaginary Time and Laplace Transformations}, - url = {https://doi.org/10.1021/ct5001268}, volume = {10}, year = {2014}, Bdsk-Url-1 = {https://doi.org/10.1021/ct5001268}} @@ -3429,7 +3124,6 @@ date-modified = {2020-05-21 08:41:51 +0200}, doi = {10.1021/ct5003658}, journal = {J. Chem. Theory Comput.}, - number = {9}, pages = {3934-3943}, title = {Benchmark Many-Body GW and Bethe--Salpeter Calculations for Small Transition Metal Molecules}, volume = {10}, @@ -3445,8 +3139,6 @@ issn = {1098-0121, 1550-235X}, journal = {Phys. Rev. B}, language = {en}, - month = oct, - number = {16}, pages = {165106}, shorttitle = {Quasiparticle Self-Consistent {{G W}} Method}, title = {Quasiparticle Self-Consistent {{G W}} Method: {{A}} Basis for the Independent-Particle Approximation}, @@ -3463,8 +3155,6 @@ issn = {0031-9007, 1079-7114}, journal = {Phys. Rev. Lett.}, language = {en}, - month = mar, - number = {12}, pages = {126403}, shorttitle = {Piecewise {{Linearity}} of {{Approximate Density Functionals Revisited}}}, title = {Piecewise {{Linearity}} of {{Approximate Density Functionals Revisited}}: {{Implications}} for {{Frontier Orbital Energies}}}, @@ -3479,7 +3169,6 @@ date-modified = {2020-05-21 08:44:35 +0200}, doi = {10.1002/jcc.24688}, journal = {J. Comput. Chem.}, - number = {6}, pages = {383-388}, title = {Implementation of the Bethe-Salpeter equation in the TURBOMOLE program}, volume = {38}, @@ -3508,8 +3197,6 @@ issn = {2469-9950, 2469-9969}, journal = {Phys. Rev. B}, language = {en}, - month = oct, - number = {15}, pages = {155101}, title = {Electronic Structure of {{Na}}, {{K}}, {{Si}}, and {{LiF}} from Self-Consistent Solution of {{Hedin}}'s Equations Including Vertex Corrections}, volume = {94}, @@ -3525,8 +3212,6 @@ issn = {2469-9950, 2469-9969}, journal = {Phys. Rev. B}, language = {en}, - month = jul, - number = {3}, pages = {035108}, title = {One-Electron Spectra and Susceptibilities of the Three-Dimensional Electron Gas from Self-Consistent Solutions of {{Hedin}}'s Equations}, volume = {96}, @@ -3538,14 +3223,11 @@ date-added = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200}, doi = {10.1103/PhysRevB.78.081406}, - issue = {8}, journal = {Phys. Rev. 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B}, - month = {May}, numpages = {0}, pages = {8351--8362}, publisher = {American Physical Society}, title = {Precise Quasiparticle Energies and Hartree-Fock Bands of Semiconductors and Insulators}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.37.8351}, volume = {37}, year = {1988}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.37.8351}, @@ -3598,14 +3277,11 @@ date-added = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200}, doi = {10.1103/PhysRevB.92.075422}, - issue = {7}, journal = {Phys. Rev. B}, - month = {Aug}, numpages = {18}, pages = {075422}, publisher = {American Physical Society}, title = {Cubic-scaling iterative solution of the Bethe-Salpeter equation for finite systems}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.92.075422}, volume = {92}, year = {2015}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.92.075422}, @@ -3653,7 +3329,6 @@ 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}, - url = {http://www.sciencedirect.com/science/article/pii/S002199911730671X}, volume = {351}, year = {2017}, Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S002199911730671X}, @@ -3680,8 +3355,6 @@ issn = {0031-899X}, journal = {Phys. Rev.}, language = {en}, - month = sep, - number = {6}, pages = {1342--1373}, title = {Theory of {{Many}}-{{Particle Systems}}. {{I}}}, volume = {115}, @@ -3693,7 +3366,6 @@ date-added = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200}, howpublished = {Press release}, - month = {Oct}, title = {The Nobel Prize in Chemistry 2013}, year = {2013}} @@ -3702,14 +3374,11 @@ date-added = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200}, doi = {10.1103/PhysRevLett.66.500}, - issue = {4}, journal = {Phys. Rev. Lett.}, - month = {Jan}, numpages = {0}, pages = {500--503}, publisher = {American Physical Society}, title = {Many-body Calculation of the Surface-State Energies for Si(111)2\ifmmode\times\else\texttimes\fi{}1}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.66.500}, volume = {66}, year = {1991}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.66.500}, @@ -3721,7 +3390,6 @@ date-modified = {2020-05-21 08:41:29 +0200}, doi = {10.1063/1.5080330}, journal = {J. Chem. Phys.}, - number = {8}, pages = {084112}, title = {A formally exact one-frequency-only Bethe-Salpeter-like equation. Similarities and differences between GW+BSE and self-consistent RPA}, volume = {150}, @@ -3735,12 +3403,9 @@ date-modified = {2020-05-18 21:40:28 +0200}, doi = {10.1088/0953-8984/21/10/104205}, journal = {Journal of Physics: Condensed Matter}, - month = {feb}, - number = {10}, pages = {104205}, publisher = {{IOP} Publishing}, title = {Near-edge structures from first principles all-electron Bethe{\textendash}Salpeter equation calculations}, - url = {https://doi.org/10.1088%2F0953-8984%2F21%2F10%2F104205}, volume = {21}, year = 2009, Bdsk-Url-1 = {https://doi.org/10.1088%2F0953-8984%2F21%2F10%2F104205}, @@ -3751,14 +3416,11 @@ date-added = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200}, doi = {10.1103/PhysRevLett.75.818}, - issue = {5}, journal = {Phys. Rev. Lett.}, - month = {Jul}, numpages = {0}, pages = {818--821}, publisher = {American Physical Society}, title = {Ab Initio Calculations of the Quasiparticle and Absorption Spectra of Clusters: The Sodium Tetramer}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.75.818}, volume = {75}, year = {1995}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.75.818}, @@ -3769,14 +3431,11 @@ date-added = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200}, doi = {10.1103/PhysRevLett.51.1884}, - issue = {20}, journal = {Phys. Rev. Lett.}, - month = {Nov}, numpages = {0}, pages = {1884--1887}, publisher = {American Physical Society}, title = {Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.51.1884}, volume = {51}, year = {1983}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.51.1884}, @@ -3788,12 +3447,10 @@ 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. 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Phys.}, - number = {9}, pages = {094107}, title = {Range-separated time-dependent density-functional theory with a frequency-dependent second-order Bethe-Salpeter correlation kernel}, volume = {144}, @@ -3860,9 +3513,8 @@ doi = {10.1002/wcms.1344}, file = {/Users/loos/Zotero/storage/VDXYCLGF/Reining_2017.pdf}, issn = {17590876}, - journal = {Wiley Interdiscip. Rev. Comput. Mol. Sci.}, + journal = {WIREs Comput. Mol. Sci.}, language = {en}, - month = dec, pages = {e1344}, shorttitle = {The {{GW}} Approximation}, title = {The {{GW}} Approximation: Content, Successes and Limitations: {{The GW}} Approximation}, @@ -3898,14 +3550,11 @@ date-added = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200}, doi = {10.1103/PhysRevB.52.1905}, - issue = {3}, journal = {Phys. Rev. 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Lett.}, - month = {Jul}, numpages = {0}, pages = {856--859}, publisher = {American Physical Society}, title = {Excitons and Optical Spectrum of the $\mathrm{Si}(111)\ensuremath{-}(2\ifmmode\times\else\texttimes\fi{}1)$ Surface}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.83.856}, volume = {83}, year = {1999}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.83.856}, @@ -3934,14 +3580,11 @@ date-added = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200}, doi = {10.1103/PhysRevB.62.4927}, - issue = {8}, journal = {Phys. Rev. B}, - month = {Aug}, numpages = {0}, pages = {4927--4944}, publisher = {American Physical Society}, title = {Electron-hole excitations and optical spectra from first principles}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.62.4927}, volume = {62}, year = {2000}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.62.4927}, @@ -3956,8 +3599,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = oct, - number = {15}, pages = {154111}, shorttitle = {The Self-Energy beyond {{GW}}}, title = {The Self-Energy beyond {{GW}}: {{Local}} and Nonlocal Vertex Corrections}, @@ -3971,7 +3612,6 @@ date-modified = {2020-05-21 08:45:19 +0200}, doi = {10.1063/1.3065669}, journal = {J. Chem. Phys.}, - number = {4}, pages = {044108}, title = {Double excitations in finite systems}, volume = {130}, @@ -3987,8 +3627,6 @@ issn = {1098-0121, 1550-235X}, journal = {Phys. Rev. B}, language = {en}, - month = apr, - number = {15}, pages = {155131}, shorttitle = {Beyond the {{G W}} Approximation}, title = {Beyond the {{G W}} Approximation: {{Combining}} Correlation Channels}, @@ -4005,8 +3643,6 @@ issn = {1098-0121, 1550-235X}, journal = {Phys. Rev. B}, language = {en}, - month = feb, - number = {8}, pages = {085103}, title = {Fully Self-Consistent {{GW}} Calculations for Molecules}, volume = {81}, @@ -4034,8 +3670,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = jan, - number = {3}, pages = {034115}, shorttitle = {Double Excitations in Correlated Systems}, title = {Double Excitations in Correlated Systems: {{A}} Many\textendash{}Body Approach}, @@ -4075,7 +3709,6 @@ journal = {J. Chem. Phys.}, pages = {11449-11464}, title = {Intermediate State Representation Approach to Physical Properties of Electronically Excited Molecules}, - url = {http://scitation.aip.org/content/aip/journal/jcp/120/24/10.1063/1.1752875}, volume = {120}, year = {2004}, Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/120/24/10.1063/1.1752875}, @@ -4106,10 +3739,8 @@ doi = {10.1063/1.3656734}, eprint = {https://doi.org/10.1063/1.3656734}, journal = {J. Chem. 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Rev.}, - month = {Apr}, numpages = {0}, pages = {708--714}, publisher = {American Physical Society}, title = {Many-Particle Derivation of the Effective-Mass Equation for the Wannier Exciton}, - url = {https://link.aps.org/doi/10.1103/PhysRev.144.708}, volume = {144}, year = {1966}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRev.144.708}, @@ -4152,14 +3778,11 @@ date-added = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200}, doi = {10.1103/PhysRevLett.51.1888}, - issue = {20}, journal = {Phys. Rev. Lett.}, - month = {Nov}, numpages = {0}, pages = {1888--1891}, publisher = {American Physical Society}, title = {Density-Functional Theory of the Energy Gap}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.51.1888}, volume = {51}, year = {1983}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.51.1888}, @@ -4172,10 +3795,8 @@ doi = {10.1021/jz401069f}, eprint = {https://doi.org/10.1021/jz401069f}, journal = {J. Phys. Chem. Lett.}, - number = {13}, pages = {2197-2201}, title = {Low-Energy Charge-Transfer Excitons in Organic Solids from First-Principles: The Case of Pentacene}, - url = {https://doi.org/10.1021/jz401069f}, volume = {4}, year = {2013}, Bdsk-Url-1 = {https://doi.org/10.1021/jz401069f}} @@ -4189,8 +3810,6 @@ issn = {1098-0121, 1550-235X}, journal = {Phys. Rev. B}, language = {en}, - month = jun, - number = {23}, pages = {235102}, title = {Self-Consistent {{G W}} Calculations for Semiconductors and Insulators}, volume = {75}, @@ -4218,8 +3837,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = mar, - number = {11}, pages = {114105}, title = {Levels of Self-Consistency in the {{GW}} Approximation}, volume = {130}, @@ -4234,10 +3851,8 @@ eprint = {https://doi.org/10.1021/ja8087482}, journal = {J. Am. Chem. 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Nuovo Cimento}, language = {en}, - month = dec, - number = {12}, pages = {1--86}, title = {Application of the {{Green}}'s Functions Method to the Study of the Optical Properties of Semiconductors}, volume = {11}, @@ -4318,10 +3928,8 @@ 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}, - url = {http://www.sciencedirect.com/science/article/pii/S0301010496003035}, volume = {214}, year = {1997}, Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010496003035}, @@ -4335,10 +3943,8 @@ 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. 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Lett.}, - month = {Mar}, numpages = {0}, pages = {2327--2330}, publisher = {American Physical Society}, title = {Evaluation of $\mathit{GW}$ Approximations for the Self-Energy of a Hubbard Cluster}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.74.2327}, volume = {74}, year = {1995}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.74.2327}, @@ -4397,14 +3997,11 @@ date-added = {2020-05-18 21:40:28 +0200}, date-modified = {2020-05-18 21:40:28 +0200}, doi = {10.1103/PhysRevB.83.115106}, - issue = {11}, journal = {Phys. Rev. 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Lett.}, - month = {Mar}, numpages = {4}, pages = {113001}, publisher = {American Physical Society}, title = {Efficient Approach to Time-Dependent Density-Functional Perturbation Theory for Optical Spectroscopy}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.96.113001}, volume = {96}, year = {2006}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.96.113001}, @@ -4434,12 +4028,10 @@ date-modified = {2020-05-18 21:40:28 +0200}, doi = {10.1021/acs.jpclett.7b02740}, eprint = {https://doi.org/10.1021/acs.jpclett.7b02740}, - journal = {The Journal of Physical Chemistry Letters}, + journal = {J. Phys. Chem. 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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}, - url = {https://link.aps.org/doi/10.1103/PhysRevX.3.021011}, volume = {3}, year = {2013}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevX.3.021011}, @@ -4486,7 +4072,6 @@ date-modified = {2020-05-21 08:40:56 +0200}, doi = {10.1063/1.4824907}, journal = {J. Chem. Phys.}, - number = {15}, pages = {154109}, title = {Dynamical second-order Bethe-Salpeter equation kernel: A method for electronic excitation beyond the adiabatic approximation}, volume = {139}, @@ -4499,11 +4084,9 @@ date-modified = {2020-05-18 21:40:28 +0200}, doi = {10.1063/1.4966920}, eprint = {https://doi.org/10.1063/1.4966920}, - journal = {The Journal of Chemical Physics}, - number = {17}, + journal = {J. Chem. Phys.}, pages = {174305}, title = {GW-BSE approach on S1 vertical transition energy of large charge transfer compounds: A performance assessment}, - url = {https://doi.org/10.1063/1.4966920}, volume = {145}, year = {2016}, Bdsk-Url-1 = {https://doi.org/10.1063/1.4966920}} @@ -4517,7 +4100,6 @@ journal = {Front. Chem.}, pages = {377}, title = {The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy}, - url = {https://www.frontiersin.org/article/10.3389/fchem.2019.00377}, volume = {7}, year = {2019}, Bdsk-Url-1 = {https://www.frontiersin.org/article/10.3389/fchem.2019.00377}, @@ -4542,7 +4124,6 @@ publisher = {Academic Press}, series = {Advances in Quantum Chemistry}, title = {Structure Optimizations for Excited States with Correlated Second-Order Methods: CC2 and ADC(2)}, - url = {http://www.sciencedirect.com/science/article/pii/S0065327605500030}, volume = {50}, year = {2005}, Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0065327605500030}, @@ -4556,10 +4137,8 @@ eprint = {https://doi.org/10.1021/acs.jctc.7b00174}, journal = {J. Chem. Theory Comput.}, note = {PMID: 28489372}, - number = {7}, pages = {3185--3197}, title = {Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability}, - url = {https://doi.org/10.1021/acs.jctc.7b00174}, volume = {13}, year = {2017}, Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00174}} @@ -4583,10 +4162,8 @@ doi = {10.1002/wcms.1172}, issn = {1759-0884}, journal = {WIREs Comput. Mol. Sci.}, - number = {3}, pages = {269--284}, title = {The Dalton Quantum Chemistry Program System}, - url = {http://dx.doi.org/10.1002/wcms.1172}, volume = {4}, year = {2014}, Bdsk-Url-1 = {http://dx.doi.org/10.1002/wcms.1172}} @@ -4601,7 +4178,6 @@ journal = {Chem. Phys. Lett.}, pages = {409--418}, title = {The Second-Order Approximate Coupled Cluster Singles and Doubles Model CC2}, - url = {http://www.sciencedirect.com/science/article/pii/000926149500841Q}, volume = {243}, year = {1995}, Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926149500841Q}, @@ -4661,7 +4237,6 @@ date-modified = {2020-01-07 22:18:36 +0100}, doi = {10.1021/acs.chemrev.8b00193}, journal = {Chem. Rev.}, - number = {15}, pages = {7249--7292}, title = {Combining Wave Function Methods with Density Functional Theory for Excited States}, volume = {118}, @@ -4840,7 +4415,6 @@ date-modified = {2020-01-03 12:00:43 +0100}, doi = {10.1103/PhysRev.106.364}, journal = {Phys. Rev.}, - number = {2}, numpages = {4}, pages = {364--368}, publisher = {American Physical Society}, @@ -4855,8 +4429,6 @@ date-modified = {2020-01-03 12:00:29 +0100}, doi = {10.1103/PhysRev.106.372}, journal = {Phys. Rev.}, - month = {Apr}, - number = {2}, numpages = {11}, pages = {372--383}, publisher = {American Physical Society}, @@ -4871,8 +4443,6 @@ date-modified = {2020-01-03 12:00:25 +0100}, doi = {10.1103/PhysRev.108.507}, journal = {Phys. Rev.}, - month = {Nov}, - number = {3}, numpages = {7}, pages = {507--514}, publisher = {American Physical Society}, @@ -4896,12 +4466,9 @@ doi = {10.1016/j.cplett.2005.06.107}, issn = {0009-2614}, journal = {Chem. Phys. Lett.}, - month = {Aug}, - number = {1-3}, pages = {121--124}, publisher = {Elsevier BV}, title = {Important configurations in configuration interaction and coupled-cluster wave functions}, - url = {http://dx.doi.org/10.1016/j.cplett.2005.06.107}, volume = {412}, year = {2005}, Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cplett.2005.06.107}} @@ -4915,8 +4482,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = aug, - number = {8}, pages = {084114}, title = {Uniform Electron Gases. {{III}}. {{Low}}-Density Gases on Three-Dimensional Spheres}, volume = {143}, @@ -4932,8 +4497,6 @@ issn = {2469-9926, 2469-9934}, journal = {Phys. Rev. A}, language = {en}, - month = jul, - number = {1}, pages = {012511}, title = {Ghost-Interaction Correction in Ensemble Density-Functional Theory for Excited States with and without Range Separation}, volume = {94}, @@ -4949,8 +4512,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = nov, - number = {20}, pages = {204105}, title = {Combining Extrapolation with Ghost Interaction Correction in Range-Separated Ensemble Density Functional Theory for Excited States}, volume = {147}, @@ -4965,8 +4526,6 @@ issn = {00092614}, journal = {Chem. Phys. Lett.}, language = {en}, - month = dec, - number = {3-4}, pages = {297-305}, shorttitle = {N-Electron Valence State Perturbation Theory}, title = {N-Electron Valence State Perturbation Theory: A Fast Implementation of the Strongly Contracted Variant}, @@ -4982,8 +4541,6 @@ 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}, @@ -4998,8 +4555,6 @@ 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}, @@ -5046,10 +4601,8 @@ 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}, - url = {https://doi.org/10.1063/1.464838}, volume = {98}, year = {1993}, Bdsk-Url-1 = {https://doi.org/10.1063/1.464838}, @@ -5063,8 +4616,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = dec, - number = {23}, pages = {12323-12334}, title = {A Theoretical Investigation of Valence and {{Rydberg}} Electronic States of Acrolein}, volume = {119}, @@ -5078,10 +4629,8 @@ doi = {10.1021/jo051897r}, eprint = {http://dx.doi.org/10.1021/jo051897r}, journal = {J. Org. Chem.}, - number = {3}, pages = {983--991}, title = {CASPT2 Study of the Decomposition of Nitrosomethane and Its Tautomerization Reactions in the Ground and Low-Lying Excited States}, - url = {http://dx.doi.org/10.1021/jo051897r}, volume = {71}, year = {2006}, Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo051897r}} @@ -5105,8 +4654,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = feb, - number = {7}, pages = {3049-3050}, title = {Quantum {{Monte Carlo}} for Electronic Excitations of Free-Base Porphyrin}, volume = {120}, @@ -5120,12 +4667,9 @@ doi = {10.1103/physreve.61.4566}, issn = {1095-3787}, journal = {Phys. Rev. E}, - month = {Apr}, - number = {4}, pages = {4566--4575}, publisher = {American Physical Society (APS)}, title = {Diffusion Monte Carlo methods with a fixed number of walkers}, - url = {http://dx.doi.org/10.1103/PhysRevE.61.4566}, volume = {61}, year = {2000}, Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevE.61.4566}, @@ -5138,11 +4682,8 @@ doi = {10.1103/physreve.75.035701}, issn = {1550-2376}, journal = {Phys. Rev. E}, - month = {Mar}, - number = {3}, publisher = {American Physical Society (APS)}, title = {Improved Monte Carlo estimators for the one-body density}, - url = {http://dx.doi.org/10.1103/PhysRevE.75.035701}, volume = {75}, year = {2007}, Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevE.75.035701}, @@ -5165,12 +4706,9 @@ doi = {10.1021/cr2001564}, issn = {1520-6890}, journal = {Chem. Rev.}, - month = {Jan}, - number = {1}, pages = {263--288}, publisher = {American Chemical Society (ACS)}, title = {Quantum Monte Carlo and Related Approaches}, - url = {http://dx.doi.org/10.1021/cr2001564}, volume = {112}, year = {2012}, Bdsk-Url-1 = {http://dx.doi.org/10.1021/cr2001564}} @@ -5226,7 +4764,6 @@ issn = {1463-9076, 1463-9084}, journal = {Phys. Chem. Chem. Phys.}, language = {en}, - number = {5}, pages = {3987-3998}, title = {Molecular Electronic Structure in One-Dimensional {{Coulomb}} Systems}, volume = {19}, @@ -5242,8 +4779,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = mar, - number = {11}, pages = {114114}, title = {Rydberg States with Quantum {{Monte Carlo}}}, volume = {124}, @@ -5257,11 +4792,9 @@ doi = {10.1039/b803571g}, issn = {1463-9084}, journal = {Phys. Chem. Chem. Phys.}, - number = {23}, pages = {3371}, publisher = {Royal Society of Chemistry (RSC)}, title = {Vanadium oxide compounds with quantum Monte Carlo}, - url = {http://dx.doi.org/10.1039/b803571g}, volume = {10}, year = {2008}, Bdsk-Url-1 = {http://dx.doi.org/10.1039/b803571g}} @@ -5275,8 +4808,6 @@ issn = {1549-9618, 1549-9626}, journal = {J. Chem. Theory. Comput.}, language = {en}, - month = mar, - number = {3}, pages = {1501-1509}, title = {Simple {{Models}} for {{Difficult Electronic Excitations}}}, volume = {14}, @@ -5292,8 +4823,6 @@ issn = {1549-9618, 1549-9626}, journal = {J. Chem. Theory. Comput.}, language = {en}, - month = jan, - number = {1}, pages = {9-13}, shorttitle = {Excitation {{Number}}}, title = {Excitation {{Number}}: {{Characterizing Multiply Excited States}}}, @@ -5308,11 +4837,9 @@ doi = {10.1007/s002140050068}, issn = {0040-5744}, journal = {Theor. Chem. Acc.}, - number = {2}, pages = {189}, publisher = {Springer Nature}, title = {Theoretical study of the first transition row oxides and sulfides}, - url = {http://dx.doi.org/10.1007/s002140050068}, volume = {90}, year = {1995}, Bdsk-Url-1 = {http://dx.doi.org/10.1007/s002140050068}} @@ -5323,10 +4850,8 @@ 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}, - url = {https://doi.org/10.1063/1.464838}, volume = {98}, year = {1993}, Bdsk-Url-1 = {https://doi.org/10.1063/1.464838}, @@ -5339,12 +4864,9 @@ doi = {10.1103/physrev.183.23}, issn = {0031-899X}, journal = {Phys. Rev.}, - month = {Jul}, - number = {1}, pages = {23--30}, publisher = {American Physical Society (APS)}, title = {Studies in Configuration Interaction: The First-Row Diatomic Hydrides}, - url = {http://dx.doi.org/10.1103/physrev.183.23}, volume = {183}, year = {1969}, Bdsk-Url-1 = {http://dx.doi.org/10.1103/physrev.183.23}} @@ -5356,12 +4878,9 @@ 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}, - url = {http://dx.doi.org/10.1021/jp711944v}, volume = {112}, year = {2008}, Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp711944v}} @@ -5375,8 +4894,6 @@ issn = {0026-8976, 1362-3028}, journal = {Mol. Phys.}, language = {en}, - month = sep, - number = {16-17}, pages = {2414-2426}, title = {Distribution of r {\textsubscript{12}} $\cdot$ p {\textsubscript{12}} in Quantum Systems}, volume = {111}, @@ -5391,8 +4908,6 @@ 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}, @@ -5407,8 +4922,6 @@ 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}}}, @@ -5459,8 +4972,6 @@ 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}, volume = {531}, @@ -5475,8 +4986,6 @@ 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}, @@ -5491,8 +5000,6 @@ issn = {0022-3263, 1520-6904}, journal = {J. Org. Chem.}, language = {en}, - month = jun, - number = {12}, pages = {4497-4503}, title = {Toward a {{Mechanistic Understanding}} of the {{Photochromism}} of {{Dimethyldihydropyrenes}}}, volume = {72}, @@ -5507,8 +5014,6 @@ 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}, @@ -5523,12 +5028,9 @@ file = {Full Text PDF:/home/scemama/Dropbox/Zotero/storage/2MNQC3DS/Booth et al. - 2009 - Fermion Monte Carlo without fixed nodes A game of.pdf:application/pdf;JChemPhys_131_054106.pdf:/home/scemama/Dropbox/Zotero/storage/AYB9I4U9/JChemPhys_131_054106.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/U56UGSZM/Booth et al. - 2009 - Fermion Monte Carlo without fixed nodes A game of.html:text/html}, issn = {0021-9606}, journal = {J. Chem. Phys.}, - month = aug, - number = {5}, pages = {054106}, shorttitle = {Fermion {Monte} {Carlo} without fixed nodes}, title = {Fermion {Monte} {Carlo} without fixed nodes: {A} game of life, death, and annihilation in {Slater} determinant space}, - url = {http://aip.scitation.org/doi/full/10.1063/1.3193710}, urldate = {2017-11-13}, volume = {131}, year = {2009}, @@ -5543,8 +5045,6 @@ 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}, @@ -5576,8 +5076,6 @@ issn = {1432-881X, 1432-2234}, journal = {Theor. Chem. Acc.}, language = {en}, - month = feb, - number = {2}, title = {Accurate Ab Initio Potential Energy Curves and Spectroscopic Properties of the Four Lowest Singlet States of {{C2}}}, volume = {133}, year = {2014}, @@ -5592,8 +5090,6 @@ 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}, @@ -5659,11 +5155,9 @@ 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}, - url = {http://dx.doi.org/10.1039/a906523g}, year = {2000}, Bdsk-Url-1 = {http://dx.doi.org/10.1039/a906523g}} @@ -5684,10 +5178,8 @@ doi = {https://doi.org/10.1016/j.cplett.2006.07.027}, issn = {0009-2614}, journal = {Chem. Phys. Lett.}, - number = {4}, pages = {241 - 244}, title = {Correlated wave functions for the ground state of the atoms Li through Kr}, - url = {http://www.sciencedirect.com/science/article/pii/S0009261406010372}, volume = {428}, year = {2006}, Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261406010372}, @@ -5700,10 +5192,8 @@ doi = {https://doi.org/10.1016/j.cplett.2012.12.055}, issn = {0009-2614}, journal = {Chem. Phys. Lett.}, - number = {Supplement C}, pages = {12 - 17}, title = {Quantum Monte Carlo ionization potential and electron affinity for transition metal atoms}, - url = {http://www.sciencedirect.com/science/article/pii/S0009261413000079}, volume = {559}, year = {2013}, Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261413000079}, @@ -5717,7 +5207,6 @@ issn = {0040-5744, 1432-2234}, journal = {Theor. Chem. Acc.}, language = {en}, - number = {3}, pages = {183-199}, title = {{{CI}} Method for the Study of General Molecular Potentials}, volume = {12}, @@ -5733,11 +5222,8 @@ issn = {1432-881X, 1432-2234}, journal = {Theor. Chem. Acc.}, language = {en}, - month = apr, - number = {4}, pages = {1468}, title = {The {Wuppertal} multireference configuration interaction ({MRD}-{CI}) program system}, - url = {https://link.springer.com/article/10.1007/s00214-014-1468-7}, urldate = {2017-11-13}, volume = {133}, year = {2014}, @@ -5752,11 +5238,8 @@ file = {Snapshot:/home/scemama/Dropbox/Zotero/storage/SB8DJGT3/1.html:text/html}, issn = {0021-9606}, journal = {J. Chem. Phys.}, - month = jul, - number = {1}, pages = {014108}, title = {Select-divide-and-conquer method for large-scale configuration interaction}, - url = {http://aip.scitation.org/doi/abs/10.1063/1.2207621}, urldate = {2017-11-17}, volume = {125}, year = {2006}, @@ -5770,12 +5253,9 @@ doi = {10.1063/1.2741534}, issn = {1089-7690}, journal = {J. Chem. Phys.}, - month = {Jun}, - number = {23}, pages = {234105}, publisher = {AIP Publishing}, title = {Energy-consistent pseudopotentials for quantum Monte Carlo calculations}, - url = {http://dx.doi.org/10.1063/1.2741534}, volume = {126}, year = {2007}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2741534}} @@ -5787,12 +5267,9 @@ doi = {10.1063/1.2987872}, issn = {1089-7690}, journal = {J. Chem. Phys.}, - month = {Oct}, - number = {16}, pages = {164115}, publisher = {AIP Publishing}, title = {Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations}, - url = {http://dx.doi.org/10.1063/1.2987872}, volume = {129}, year = {2008}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2987872}} @@ -5814,12 +5291,9 @@ doi = {10.1016/j.chemphys.2008.11.021}, issn = {0301-0104}, journal = {Chem. Phys.}, - month = {Feb}, - number = {1-3}, pages = {64--75}, publisher = {Elsevier BV}, title = {A priori identification of configurational deadwood}, - url = {http://dx.doi.org/10.1016/j.chemphys.2008.11.021}, volume = {356}, year = {2009}, Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.chemphys.2008.11.021}} @@ -5830,10 +5304,8 @@ date-modified = {2020-01-01 21:36:51 +0100}, doi = {10.1063/1.2011393}, journal = {J. Chem. Phys.}, - number = {9}, pages = {094102}, title = {Towards accurate all-electron quantum Monte Carlo calculations of transition-metal systems: Spectroscopy of the copper atom}, - url = {https://doi.org/10.1063/1.2011393}, volume = {123}, year = {2005}, Bdsk-Url-1 = {https://doi.org/10.1063/1.2011393}, @@ -5846,11 +5318,8 @@ doi = {10.1103/physrevlett.99.153001}, issn = {1079-7114}, journal = {Phys. Rev. Lett.}, - month = {Oct}, - number = {15}, publisher = {American Physical Society (APS)}, title = {Multireference Quantum Monte Carlo Study of theO4Molecule}, - url = {http://dx.doi.org/10.1103/PhysRevLett.99.153001}, volume = {99}, year = {2007}, Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevLett.99.153001}, @@ -5863,12 +5332,9 @@ doi = {10.1007/s00214-009-0713-y}, issn = {1432-2234}, journal = {Theor. Chem. Acc.}, - month = {Dec}, - number = {3-4}, pages = {275--287}, publisher = {Springer Nature}, title = {The lithium--thiophene interaction: a critical study using highly correlated electronic structure approaches of quantum chemistry}, - url = {http://dx.doi.org/10.1007/s00214-009-0713-y}, volume = {126}, year = {2009}, Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00214-009-0713-y}} @@ -5879,10 +5345,8 @@ date-modified = {2020-01-01 21:36:51 +0100}, doi = {10.1063/1.3457364}, journal = {J. Chem. Phys.}, - number = {4}, pages = {044111}, title = {Multi-Jastrow trial wavefunctions for electronic structure calculations with quantum Monte Carlo}, - url = {https://doi.org/10.1063/1.3457364}, volume = {133}, year = {2010}, Bdsk-Url-1 = {https://doi.org/10.1063/1.3457364}, @@ -5895,12 +5359,9 @@ doi = {10.1021/ct5004252}, issn = {1549-9626}, journal = {J. Chem. Theory Comput.}, - month = {Dec}, - number = {12}, pages = {5286--5296}, publisher = {American Chemical Society (ACS)}, title = {Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree--Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2Molecule}, - url = {http://dx.doi.org/10.1021/ct5004252}, volume = {10}, year = {2014}, Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct5004252}} @@ -5912,12 +5373,9 @@ doi = {10.1063/1.4947093}, issn = {1089-7690}, journal = {J. Chem. Phys.}, - month = {Apr}, - number = {15}, pages = {151103}, publisher = {AIP Publishing}, title = {Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule}, - url = {http://dx.doi.org/10.1063/1.4947093}, volume = {144}, year = {2016}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4947093}} @@ -5931,7 +5389,6 @@ doi = {10.1021/bk-2016-1234.ch002}, pages = {15-46}, title = {Using CIPSI Nodes in Diffusion Monte Carlo}, - url = {http://pubs.acs.org/doi/abs/10.1021/bk-2016-1234.ch002}, year = {2016}, Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/bk-2016-1234.ch002}, Bdsk-Url-2 = {http://dx.doi.org/10.1021/bk-2016-1234.ch002}} @@ -5942,10 +5399,8 @@ 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}} @@ -5970,8 +5425,6 @@ 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}, @@ -5989,8 +5442,6 @@ issn = {1434-6028, 1434-6036}, journal = {Eur. Phys. J. B}, language = {en}, - month = jul, - number = {7}, title = {Linear Response Time-Dependent Density Functional Theory of the {{Hubbard}} Dimer}, volume = {91}, year = {2018}, @@ -6003,11 +5454,8 @@ doi = {10.1103/physrevb.74.161102}, issn = {1550-235X}, journal = {Phys. Rev. B}, - month = {Oct}, - number = {16}, publisher = {American Physical Society (APS)}, title = {Beyond the locality approximation in the standard diffusion Monte Carlo method}, - url = {http://dx.doi.org/10.1103/PhysRevB.74.161102}, volume = {74}, year = {2006}, Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevB.74.161102}, @@ -6020,12 +5468,9 @@ doi = {10.1016/j.cplett.2009.07.005}, issn = {0009-2614}, journal = {Chem. Phys. Lett.}, - month = {Aug}, - number = {4-6}, pages = {255--258}, publisher = {Elsevier BV}, title = {A consistent description of the iron dimer spectrum with a correlated single-determinant wave function}, - url = {http://dx.doi.org/10.1016/j.cplett.2009.07.005}, volume = {477}, year = {2009}, Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cplett.2009.07.005}} @@ -6037,12 +5482,9 @@ 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}, - url = {http://dx.doi.org/10.1063/1.3380831}, volume = {132}, year = {2010}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3380831}} @@ -6055,8 +5497,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = jan, - number = {3}, pages = {034306}, shorttitle = {On the Photophysics of All- {\emph{Trans}} Polyenes}, title = {On the Photophysics of All- {\emph{Trans}} Polyenes: {{Hexatriene}} versus Octatetraene}, @@ -6072,8 +5512,6 @@ issn = {0022-3654, 1541-5740}, journal = {J. Phys. Chem.}, language = {en}, - month = feb, - number = {3}, pages = {614-620}, title = {Theoretical Investigation of Several Low-Lying States of Trans, Trans-1, 3,5-Hexatriene}, volume = {92}, @@ -6089,8 +5527,6 @@ issn = {00092614}, journal = {Chem. Phys. Lett.}, language = {en}, - month = may, - number = {1-3}, pages = {39-42}, title = {A Dressed {{TDDFT}} Treatment of the {{21Ag}} States of Butadiene and Hexatriene}, volume = {389}, @@ -6132,14 +5568,11 @@ date-added = {2020-01-01 21:36:51 +0100}, date-modified = {2020-01-01 21:36:51 +0100}, doi = {10.1103/PhysRevB.94.220102}, - issue = {22}, journal = {Phys. Rev. B}, - month = {Dec}, numpages = {5}, pages = {220102}, publisher = {American Physical Society}, title = {Evidence for stable square ice from quantum Monte Carlo}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.94.220102}, volume = {94}, year = {2016}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.94.220102}, @@ -6154,8 +5587,6 @@ issn = {1089-5639, 1520-5215}, journal = {J. Phys. Chem. A}, language = {en}, - month = mar, - number = {10}, pages = {2714--2722}, title = {Excited {{States}} of {{Methylene}}, {{Polyenes}}, and {{Ozone}} from {{Heat}}-{{Bath Configuration Interaction}}}, volume = {122}, @@ -6168,10 +5599,8 @@ date-modified = {2020-01-01 21:36:51 +0100}, doi = {10.1063/1.461491}, journal = {J. Chem. Phys.}, - number = {1}, pages = {361-363}, title = {Relativistic effective potentials in transition metal quantum Monte Carlo simulations}, - url = {https://doi.org/10.1063/1.461491}, volume = {95}, year = {1991}, Bdsk-Url-1 = {https://doi.org/10.1063/1.461491}, @@ -6185,8 +5614,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = mar, - number = {10}, pages = {3987-4001}, title = {A Coupled Cluster Study of the 1 {{1A1g}} and 1 {{1B2u}} States of Benzene}, volume = {108}, @@ -6221,12 +5648,9 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = aug, - number = {4}, pages = {1746--1749}, shorttitle = {Second order perturbation correction to {CI} energies by use of diagrammatic techniques}, title = {Second order perturbation correction to {CI} energies by use of diagrammatic techniques: {An} improvement to the {CIPSI} algorithm}, - url = {http://aip.scitation.org/doi/10.1063/1.449362}, urldate = {2017-11-14}, volume = {83}, year = {1985}, @@ -6239,7 +5663,6 @@ date-modified = {2020-01-01 21:36:51 +0100}, file = {28a1e2d5fd9eba4d0cba5227b6acd8463ff941ffaa24949d1437dfca2bc8f3c7.pdf:/home/scemama/Dropbox/Zotero/storage/4L9PPHEJ/28a1e2d5fd9eba4d0cba5227b6acd8463ff941ffaa24949d1437dfca2bc8f3c7.pdf:application/pdf;540080105_ftp.pdf:/home/scemama/Dropbox/Zotero/storage/MZIFQQ9W/540080105_ftp.pdf:application/pdf}, journal = {J. Comput. Chem.}, - number = {1}, pages = {39--47}, shorttitle = {Recent advances in multireference second order perturbation {CI}}, title = {Recent advances in multireference second order perturbation {CI}: {The} {CIPSI} method revisited}, @@ -6253,12 +5676,9 @@ doi = {10.1016/j.cplett.2007.01.073}, issn = {0009-2614}, journal = {Chem. Phys. Lett.}, - month = {Mar}, - number = {4-6}, pages = {341--345}, publisher = {Elsevier BV}, title = {Photoelectron spectra of FeS− explained by a CASPT2 ab initio study}, - url = {http://dx.doi.org/10.1016/j.cplett.2007.01.073}, volume = {436}, year = {2007}, Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cplett.2007.01.073}} @@ -6272,8 +5692,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = may, - number = {19}, pages = {191109}, title = {Development of Exchange-Correlation Functionals with Minimal Many-Electron Self-Interaction Error}, volume = {126}, @@ -6289,8 +5707,6 @@ issn = {1098-0121, 1550-235X}, journal = {Phys. Rev. B}, language = {en}, - month = mar, - number = {11}, title = {Fractional Charge Perspective on the Band Gap in Density-Functional Theory}, volume = {77}, year = {2008}, @@ -6305,8 +5721,6 @@ 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}, @@ -6323,8 +5737,6 @@ 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}, @@ -6340,8 +5752,6 @@ 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}, @@ -6357,8 +5767,6 @@ issn = {2469-9926, 2469-9934}, journal = {Phys. Rev. A}, language = {en}, - month = apr, - number = {4}, title = {Landscape of an Exact Energy Functional}, volume = {93}, year = {2016}, @@ -6371,12 +5779,9 @@ doi = {10.1021/ar5002507}, issn = {1520-4898}, journal = {Acc. Chem. Res.}, - month = {Oct}, - number = {10}, pages = {3196--3205}, publisher = {American Chemical Society (ACS)}, title = {Iron--Sulfur Clusters as Biological Sensors: The Chemistry of Reactions with Molecular Oxygen and Nitric Oxide}, - url = {http://dx.doi.org/10.1021/ar5002507}, volume = {47}, year = {2014}, Bdsk-Url-1 = {http://dx.doi.org/10.1021/ar5002507}} @@ -6390,8 +5795,6 @@ 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}}}, @@ -6406,8 +5809,6 @@ doi = {10.1007/s00214-003-0557-9}, issn = {1432-881X, 1432-2234}, journal = {Theor. Chem. Acc.}, - month = apr, - number = {1}, pages = {16-26}, title = {A Systematic Theoretical Investigation of the Lowest Valence- and {{Rydberg}}-Excited Singlet States of Trans-Butadiene. {{The}} Character of the 1 1 {{B}} u ({{V}}) State Revisited}, volume = {112}, @@ -6430,7 +5831,6 @@ issn = {1359-7345, 1364-548X}, journal = {Chem. Comm.}, language = {en}, - number = {27}, pages = {4853}, shorttitle = {Organic Photovoltaics}, title = {Organic Photovoltaics: A Chemical Approach}, @@ -6472,8 +5872,6 @@ 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}, @@ -6492,8 +5890,6 @@ journal = {Eur. Phys. J. B}, keywords = {Physics - Chemical Physics,Condensed Matter - Strongly Correlated Electrons}, language = {en}, - month = jul, - number = {7}, pages = {162}, title = {Exploring Weight-Dependent Density-Functional Approximations for Ensembles in the {{Hubbard}} Dimer}, volume = {91}, @@ -6519,12 +5915,9 @@ doi = {10.1063/1.1846654}, issn = {1089-7690}, journal = {J. Chem. Phys.}, - month = {Jan}, - number = {2}, pages = {021101}, publisher = {AIP Publishing}, title = {Performance of diffusion Monte Carlo for the first dissociation energies of transition metal carbonyls}, - url = {http://dx.doi.org/10.1063/1.1846654}, volume = {122}, year = {2005}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1846654}} @@ -6557,12 +5950,9 @@ doi = {10.1021/acs.jctc.6b00160}, issn = {1549-9626}, journal = {J. Chem. Theory Comput.}, - month = {Jun}, - number = {6}, pages = {2583--2597}, publisher = {American Chemical Society (ACS)}, title = {Diffusion Monte Carlo for Accurate Dissociation Energies of 3d Transition Metal Containing Molecules}, - url = {http://dx.doi.org/10.1021/acs.jctc.6b00160}, volume = {12}, year = {2016}, Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00160}} @@ -6575,11 +5965,9 @@ issn = {1097-461X}, journal = {Int. J. Quantum Chem.}, keywords = {nitrosomethane, excited states, torsion potential, CASSCF, MR-AQCC}, - number = {6}, pages = {589--597}, publisher = {Wiley Subscription Services, Inc., A Wiley Company}, title = {Ab Initio Description of the Structure and Dynamics of the Nitrosomethane Molecule in the First Excited Singlet and Triplet Electronic States}, - url = {http://dx.doi.org/10.1002/qua.10745}, volume = {96}, year = {2004}, Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.10745}} @@ -6591,10 +5979,8 @@ doi = {10.1002/qua.10683}, issn = {1097-461X}, journal = {Int. J. Quantum Chem.}, - number = {3}, pages = {193--201}, title = {Structure of the Nitrosomethane Molecule (CH$_3$NO) in the Ground Electronic State: Testing of Ab Initio Methods for the Description of Potential Energy Surface}, - url = {http://dx.doi.org/10.1002/qua.10683}, volume = {96}, year = {2004}, Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.10683}} @@ -6607,11 +5993,9 @@ issn = {1097-461X}, journal = {Int. J. Quantum Chem.}, keywords = {excited electronic states, CASSCF, MR-CI, MR-AQCC, VibSCF}, - number = {4}, pages = {509--518}, publisher = {John Wiley & Sons, Inc.}, title = {Structure and Vibrations of the CF$_3$NO Molecule in the Ground and Lowest Excited Electronic States: A Test of Ab Initio Methods}, - url = {http://dx.doi.org/10.1002/qua.20186}, volume = {100}, year = {2004}, Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.20186}} @@ -6624,8 +6008,6 @@ 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}, @@ -6641,8 +6023,6 @@ 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}}}, @@ -6667,12 +6047,9 @@ doi = {10.1021/acs.chemrev.5b00577}, issn = {1520-6890}, journal = {Chem. Rev.}, - month = {May}, - number = {9}, pages = {5188--5215}, publisher = {American Chemical Society (ACS)}, title = {Noncovalent Interactions by Quantum Monte Carlo}, - url = {http://dx.doi.org/10.1021/acs.chemrev.5b00577}, volume = {116}, year = {2016}, Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.chemrev.5b00577}} @@ -6686,8 +6063,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = dec, - number = {24}, pages = {244301}, shorttitle = {Ground and Excited Electronic States of Azobenzene}, title = {Ground and Excited Electronic States of Azobenzene: {{A}} Quantum {{Monte Carlo}} Study}, @@ -6704,8 +6079,6 @@ issn = {1549-9618, 1549-9626}, journal = {J. Chem. Theory Comput.}, language = {en}, - month = aug, - number = {8}, pages = {1171-1173}, title = {Huge {{Disulfide}}-{{Linkage}}'{{S Electron Capture Variation Induced}} by $\alpha$-{{Helix Orientation}}}, volume = {4}, @@ -6721,8 +6094,6 @@ issn = {1549-9618, 1549-9626}, journal = {J. Chem. Theory Comput.}, language = {en}, - month = jun, - number = {6}, pages = {1700-1708}, title = {Analyzing the {{Selectivity}} and {{Successiveness}} of a {{Two}}-{{Electron Capture}} on a {{Multiply Disulfide}}-{{Linked Protein}}}, volume = {5}, @@ -6738,8 +6109,6 @@ issn = {00207608, 1097461X}, journal = {Int. J. Quantum Chem.}, language = {en}, - month = mar, - number = {3}, pages = {513-523}, title = {Electronic Effects and Ring Strain Influences on the Electron Uptake by Selenium-Containing Bonds}, volume = {110}, @@ -6755,8 +6124,6 @@ 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}, @@ -6772,8 +6139,6 @@ issn = {00222852}, journal = {J. Mol. Spectrosc.}, language = {en}, - month = dec, - number = {2}, pages = {240-248}, title = {Microwave Spectra, Structure, and Barrier to Internal Rotation of {{CH3SnH2D}}, {{CH3SnHD2}} and {{CH3SnD3}}}, volume = {108}, @@ -6788,7 +6153,6 @@ issn = {00219606}, journal = {J. Chem. Phys.}, language = {en}, - number = {6}, pages = {2422}, title = {Electron Correlation Effects on the Excitation Energies of the Lowest Triplet States of Glyoxal}, volume = {67}, @@ -6803,7 +6167,6 @@ issn = {00219606}, journal = {J. Chem. Phys.}, language = {en}, - number = {6}, pages = {2422}, title = {Electron Correlation Effects on the Excitation Energies of the Lowest Triplet States of Glyoxal}, volume = {67}, @@ -6817,12 +6180,9 @@ doi = {10.1063/1.4991414}, issn = {1089-7690}, journal = {J. Chem. Phys.}, - month = {Jul}, - number = {2}, pages = {024102}, publisher = {AIP Publishing}, title = {Quantitative estimation of localization errors of 3d transition metal pseudopotentials in diffusion Monte Carlo}, - url = {http://dx.doi.org/10.1063/1.4991414}, volume = {147}, year = {2017}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4991414}} @@ -6835,8 +6195,6 @@ 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}, @@ -6852,8 +6210,6 @@ issn = {03010104}, journal = {Chem. Phys.}, language = {en}, - month = nov, - number = {1}, pages = {110-119}, title = {Perspectives on Double-Excitations in {{TDDFT}}}, volume = {391}, @@ -6865,12 +6221,10 @@ date-added = {2020-01-01 21:36:51 +0100}, date-modified = {2020-01-01 21:36:52 +0100}, doi = {10.1039/F29787402286}, - issue = {0}, journal = {J. Chem. Soc.{,} Faraday Trans. 2}, pages = {2286--2294}, publisher = {The Royal Society of Chemistry}, title = {Geometry Changes Accompanying Electronic Excitation of Nitrosomethane in the 650 nm Region}, - url = {http://dx.doi.org/10.1039/F29787402286}, volume = {74}, year = {1978}, Bdsk-Url-1 = {http://dx.doi.org/10.1039/F29787402286}} @@ -6882,12 +6236,9 @@ doi = {10.1063/1.4869192}, issn = {1089-7690}, journal = {J. Chem. Phys.}, - month = {Mar}, - number = {12}, pages = {124114}, publisher = {AIP Publishing}, title = {Adaptive multiconfigurational wave functions}, - url = {http://dx.doi.org/10.1063/1.4869192}, volume = {140}, year = {2014}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4869192}} @@ -6899,12 +6250,9 @@ doi = {10.1016/0301-0104(83)85011-3}, issn = {0301-0104}, journal = {Chem. Phys.}, - month = {Feb}, - number = {1}, pages = {91--102}, publisher = {Elsevier BV}, title = {Convergence of an improved CIPSI algorithm}, - url = {http://dx.doi.org/10.1016/0301-0104(83)85011-3}, volume = {75}, year = {1983}, Bdsk-Url-1 = {http://dx.doi.org/10.1016/0301-0104(83)85011-3}} @@ -6915,13 +6263,10 @@ date-modified = {2020-01-01 21:36:52 +0100}, doi = {10.1103/PhysRevB.42.3503}, journal = {Phys. Rev. B}, - month = aug, - number = {6}, pages = {3503--3522}, shorttitle = {Variational Quantum {{Monte Carlo}} Nonlocal Pseudopotential Approach to Solids}, timestamp = {2017-11-16T10:54:00Z}, title = {Variational Quantum {{Monte Carlo}} Nonlocal Pseudopotential Approach to Solids: {{Formulation}} and Application to Diamond, Graphite, and Silicon}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.42.3503}, volume = {42}, year = {1990}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.42.3503}, @@ -6934,10 +6279,8 @@ doi = {10.1063/1.4894482}, eprint = {http://dx.doi.org/10.1063/1.4894482}, journal = {J. Chem. Phys.}, - number = {10}, pages = {104302}, title = {A Systematic Approach to Vertically Excited States of Ethylene Using Configuration Interaction and Coupled Cluster Techniques}, - url = {http://dx.doi.org/10.1063/1.4894482}, volume = {141}, year = {2014}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4894482}} @@ -6951,8 +6294,6 @@ issn = {0953-4075}, journal = {J. Phys. B}, language = {en}, - month = jan, - number = {1}, pages = {L1-L7}, title = {Two-Photon Double Ionization of {{He}}}, volume = {36}, @@ -6969,8 +6310,6 @@ issn = {00092614}, journal = {Chem. Phys. Lett.}, language = {en}, - month = may, - number = {5-6}, pages = {429-437}, title = {A Spin-Restricted Ensemble-Referenced {{Kohn}}\textendash{{Sham}} Method and Its Application to Diradicaloid Situations}, volume = {304}, @@ -6986,8 +6325,6 @@ 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}, @@ -7021,8 +6358,6 @@ issn = {17590876}, journal = {WIREs Comput. Mol. Sci.}, language = {en}, - month = jan, - number = {1}, pages = {146-167}, shorttitle = {Spin-Restricted Ensemble-Referenced {{Kohn}}-{{Sham}} Method}, title = {Spin-Restricted Ensemble-Referenced {{Kohn}}-{{Sham}} Method: Basic Principles and Application to Strongly Correlated Ground and Excited States of Molecules}, @@ -7056,10 +6391,8 @@ doi = {10.1002/wcms.1209}, file = {/Users/loos/Zotero/storage/BEWPPY67/Filatov - 2015 - Spin-restricted ensemble-referenced Kohn-Sham meth.pdf}, issn = {17590876}, - journal = {Wiley Interdiscip. Rev. Comput. Mol. Sci.}, + journal = {WIREs Comput. Mol. Sci.}, language = {en}, - month = jan, - number = {1}, pages = {146-167}, shorttitle = {Spin-Restricted Ensemble-Referenced {{Kohn}}-{{Sham}} Method}, title = {Spin-Restricted Ensemble-Referenced {{Kohn}}-{{Sham}} Method: Basic Principles and Application to Strongly Correlated Ground and Excited States of Molecules}, @@ -7076,8 +6409,6 @@ 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}, @@ -7091,10 +6422,8 @@ doi = {10.1021/acs.jctc.6b00044}, journal = {J. Chem. Theory Comput.}, note = {PMID: 26959751}, - number = {4}, pages = {1674-1683}, title = {Introducing QMC/MMpol: Quantum Monte Carlo in Polarizable Force Fields for Excited States}, - url = {http://dx.doi.org/10.1021/acs.jctc.6b00044}, volume = {12}, year = {2016}, Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00044}} @@ -7107,8 +6436,6 @@ issn = {00092614}, journal = {Chem. Phys. Lett.}, language = {en}, - month = feb, - number = {3}, pages = {492-497}, title = {Low Energy, Variable Angle Electron-Impact Excitation of 1,3,5-Hexatriene}, volume = {45}, @@ -7123,8 +6450,6 @@ issn = {0040-5744, 1432-2234}, journal = {Theor. Chem. Acc.}, language = {en}, - month = jan, - number = {4-5}, pages = {403-413}, shorttitle = {The Excited States of Pyrazine}, title = {The Excited States of Pyrazine: {{A}} Basis Set Study}, @@ -7148,7 +6473,6 @@ author = {Fogler, Michael M. and Pivovarov, Eugene}, date-added = {2020-01-01 21:36:51 +0100}, date-modified = {2020-01-01 21:36:52 +0100}, - issue = {19}, journal = {Phys. Rev. B}, numpages = {11}, pages = {195344}, @@ -7184,8 +6508,6 @@ issn = {00092614}, journal = {Chem. Phys. Lett.}, language = {en}, - month = aug, - number = {1-3}, pages = {236-240}, title = {Frozen Core Orbitals as an Alternative to Specific Frontier Bond Potential in Hybrid {{Quantum Mechanics}}/{{Molecular Mechanics}} Methods}, volume = {427}, @@ -7201,8 +6523,6 @@ issn = {0163-1829, 1095-3795}, journal = {Phys. Rev. B}, language = {en}, - month = aug, - number = {7}, pages = {4558-4570}, title = {Symmetry Constraints and Variational Principles in Diffusion Quantum {{Monte Carlo}} Calculations of Excited-State Energies}, volume = {60}, @@ -7218,8 +6538,6 @@ 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}, @@ -7235,8 +6553,6 @@ issn = {00207381}, journal = {Int. J. Mass Spect. Ion Phys.}, language = {en}, - month = oct, - number = {5}, pages = {485-497}, title = {Rydberg Series in Small Molecules}, volume = {9}, @@ -7251,8 +6567,6 @@ issn = {0362-1642, 1545-4304}, journal = {Annu. Rev. Pharmacol. Toxicol.}, language = {en}, - month = feb, - number = {1}, pages = {335-355}, shorttitle = {{{NITROXYL}} ({{HNO}})}, title = {{{NITROXYL}} ({{HNO}}): {{Chemistry}}, {{Biochemistry}}, and {{Pharmacology}}}, @@ -7268,8 +6582,6 @@ issn = {0022-3654, 1541-5740}, journal = {J. Phys. Chem.}, language = {en}, - month = nov, - number = {23}, pages = {9204-9212}, shorttitle = {Toward an Accurate Molecular Orbital Theory for Excited States}, title = {Toward an Accurate Molecular Orbital Theory for Excited States: The Azabenzenes}, @@ -7285,8 +6597,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = oct, - number = {13}, pages = {6071-6082}, title = {Excited States of Beryllium Atom from Explicitly Correlated Wave Functions}, volume = {117}, @@ -7302,8 +6612,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = jul, - number = {3}, pages = {034101}, title = {Hybrid Stochastic-Deterministic Calculation of the Second-Order Perturbative Contribution of Multireference Perturbation Theory}, volume = {147}, @@ -7317,12 +6625,9 @@ doi = {10.1063/1.4980034}, issn = {1089-7690}, journal = {J. Chem. Phys.}, - month = {Apr}, - number = {15}, pages = {154107}, publisher = {AIP Publishing}, title = {Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster}, - url = {http://dx.doi.org/10.1063/1.4980034}, volume = {146}, year = {2017}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4980034}} @@ -7334,12 +6639,9 @@ doi = {10.1063/1.4992127}, issn = {1089-7690}, journal = {J. Chem. Phys.}, - month = {Jul}, - number = {3}, pages = {034101}, publisher = {AIP Publishing}, title = {Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory}, - url = {http://dx.doi.org/10.1063/1.4992127}, volume = {147}, year = {2017}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4992127}} @@ -7363,8 +6665,6 @@ issn = {0031-9007, 1079-7114}, journal = {Phys. Rev. Lett.}, language = {en}, - month = jul, - number = {4}, title = {One {{Photon Can Simultaneously Excite Two}} or {{More Atoms}}}, volume = {117}, year = {2016}, @@ -7380,8 +6680,6 @@ 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}}}, @@ -7399,8 +6697,6 @@ issn = {1434-6028, 1434-6036}, journal = {Eur. Phys. J. B}, language = {en}, - month = aug, - number = {8}, title = {Sum-Rules of the Response Potential in the Strongly-Interacting Limit of {{DFT}}}, volume = {91}, year = {2018}, @@ -7412,8 +6708,6 @@ date-modified = {2020-01-01 21:36:52 +0100}, doi = {10.1103/PhysRevLett.88.033003}, journal = {Phys. Rev. Lett.}, - month = jan, - number = {3}, pages = {033003}, title = {Spurious {{Interactions}}, and {{Their Correction}}, in the {{Ensemble}}-{{Kohn}}-{{Sham Scheme}} for {{Excited States}}}, volume = {88}, @@ -7429,8 +6723,6 @@ issn = {1432-881X, 1432-2234}, journal = {Theor. Chem. Acc.}, language = {en}, - month = jan, - number = {1}, pages = {1069}, title = {Uniform Electron Gases}, volume = {131}, @@ -7444,12 +6736,9 @@ doi = {10.1139/cjc-2013-0017}, issn = {1480-3291}, journal = {Can. J. Chem.}, - month = {Sep}, - number = {9}, pages = {879--885}, publisher = {Canadian Science Publishing}, title = {Using perturbatively selected configuration interaction in quantum Monte Carlo calculations}, - url = {http://dx.doi.org/10.1139/cjc-2013-0017}, volume = {91}, year = {2013}, Bdsk-Url-1 = {http://dx.doi.org/10.1139/cjc-2013-0017}} @@ -7461,12 +6750,9 @@ doi = {10.1063/1.4905528}, issn = {1089-7690}, journal = {J. Chem. Phys.}, - month = {Jan}, - number = {4}, pages = {044115}, publisher = {AIP Publishing}, title = {Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions}, - url = {http://dx.doi.org/10.1063/1.4905528}, volume = {142}, year = {2015}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4905528}} @@ -7478,12 +6764,9 @@ doi = {10.1063/1.4940781}, issn = {1089-7690}, journal = {J. Chem. Phys.}, - month = {Feb}, - number = {6}, pages = {064101}, publisher = {AIP Publishing}, title = {A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism}, - url = {http://dx.doi.org/10.1063/1.4940781}, volume = {144}, year = {2016}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4940781}} @@ -7495,12 +6778,9 @@ doi = {10.1063/1.4984616}, issn = {1089-7690}, journal = {J. Chem. Phys.}, - month = {Jun}, - number = {22}, pages = {224108}, publisher = {AIP Publishing}, title = {A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves}, - url = {http://dx.doi.org/10.1063/1.4984616}, volume = {146}, year = {2017}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4984616}} @@ -7512,11 +6792,9 @@ doi = {10.1016/j.comptc.2017.03.001}, issn = {2210-271X}, journal = {Comput. Theor. Chem.}, - month = {Sep}, pages = {134--140}, publisher = {Elsevier BV}, title = {Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects}, - url = {http://dx.doi.org/10.1016/j.comptc.2017.03.001}, volume = {1116}, year = {2017}, Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.comptc.2017.03.001}} @@ -7528,10 +6806,8 @@ doi = {http://dx.doi.org/10.1016/0009-2614(79)80276-6}, issn = {0009-2614}, journal = {Chem. Phys. Lett.}, - number = {3}, pages = {480--483}, title = {Conformational Changes Accompanying Electronic Excitation of CD$_3$NO}, - url = {http://www.sciencedirect.com/science/article/pii/0009261479802766}, volume = {65}, year = {1979}, Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261479802766}, @@ -7546,8 +6822,6 @@ issn = {0031-9007, 1079-7114}, journal = {Phys. Rev. Lett.}, language = {en}, - month = oct, - number = {16}, title = {Density-{{Functional Theory}} for {{Strongly Interacting Electrons}}}, volume = {103}, year = {2009}, @@ -7562,8 +6836,6 @@ issn = {1098-0121, 1550-235X}, journal = {Phys. Rev. B}, language = {en}, - month = jun, - number = {24}, title = {Exchange-Correlation Potentials with Proper Discontinuities for Physically Meaningful {{Kohn}}-{{Sham}} Eigenvalues and Band Structures}, volume = {91}, year = {2015}, @@ -7578,8 +6850,6 @@ 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}, @@ -7596,8 +6866,6 @@ issn = {1050-2947, 1094-1622}, journal = {Phys. Rev. A}, language = {en}, - month = nov, - number = {5}, pages = {050502}, title = {Kohn-{{Sham}} Potentials in Exact Density-Functional Theory at Noninteger Electron Numbers}, volume = {90}, @@ -7613,8 +6881,6 @@ issn = {0031-9007, 1079-7114}, journal = {Phys. Rev. Lett.}, language = {en}, - month = dec, - number = {24}, pages = {243001}, shorttitle = {Hartree and {{Exchange}} in {{Ensemble Density Functional Theory}}}, title = {Hartree and {{Exchange}} in {{Ensemble Density Functional Theory}}: {{Avoiding}} the {{Nonuniqueness Disaster}}}, @@ -7631,8 +6897,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = may, - number = {17}, pages = {174101}, title = {Charge Transfer Excitations from Exact and Approximate Ensemble {{Kohn}}-{{Sham}} Theory}, volume = {148}, @@ -7661,8 +6925,6 @@ 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}, @@ -7679,8 +6941,6 @@ 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}}}, @@ -7697,8 +6957,6 @@ 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}, @@ -7715,8 +6973,6 @@ 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}, @@ -7742,8 +6998,6 @@ issn = {0556-2791}, journal = {Phys. Rev. A}, language = {en}, - month = apr, - number = {8}, pages = {2805-2808}, title = {Rayleigh-{{Ritz}} Variational Principle for Ensembles of Fractionally Occupied States}, volume = {37}, @@ -7759,8 +7013,6 @@ issn = {0556-2791}, journal = {Phys. Rev. A}, language = {en}, - month = apr, - number = {8}, pages = {2809-2820}, title = {Density-Functional Theory for Ensembles of Fractionally Occupied States. {{I}}. {{Basic}} Formalism}, volume = {37}, @@ -7776,8 +7028,6 @@ issn = {0556-2791}, journal = {Phys. Rev. A}, language = {en}, - month = apr, - number = {8}, pages = {2805-2808}, title = {Rayleigh-{{Ritz}} Variational Principle for Ensembles of Fractionally Occupied States}, volume = {37}, @@ -7794,8 +7044,6 @@ issn = {1549-9618, 1549-9626}, journal = {J. Chem. Theory Comput.}, language = {en}, - month = dec, - number = {12}, pages = {6089-6100}, title = {Fermionic {{Statistics}} in the {{Strongly Correlated Limit}} of {{Density Functional Theory}}}, volume = {13}, @@ -7811,8 +7059,6 @@ issn = {0031-9007, 1079-7114}, journal = {Phys. Rev. Lett.}, language = {en}, - month = jan, - number = {3}, pages = {472-475}, title = {High {{Accuracy Many}}-{{Body Calculational Approaches}} for {{Excitations}} in {{Molecules}}}, volume = {86}, @@ -7826,12 +7072,9 @@ doi = {10.1063/1.1487829}, issn = {1089-7690}, journal = {J. Chem. Phys.}, - month = {Jul}, - number = {4}, pages = {1434--1440}, publisher = {AIP Publishing}, title = {Benchmark quantum Monte Carlo calculations}, - url = {http://dx.doi.org/10.1063/1.1487829}, volume = {117}, year = {2002}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1487829}} @@ -7845,8 +7088,6 @@ 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}, @@ -7861,8 +7102,6 @@ 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}}}, @@ -7878,8 +7117,6 @@ 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}}}, @@ -7894,10 +7131,8 @@ doi = {https://doi.org/10.1016/0009-2614(95)00608-7}, issn = {0009-2614}, journal = {Chem. Phys. Lett.}, - number = {1}, pages = {26--32}, title = {An Application of the Equation-Of-Motion Coupled Cluster Method to the Excited States of Formaldehyde, Acetaldehyde, and Acetone}, - url = {http://www.sciencedirect.com/science/article/pii/0009261495006087}, volume = {241}, year = {1995}, Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261495006087}, @@ -7911,8 +7146,6 @@ issn = {00222860}, journal = {J. Mol. Struct.}, language = {en}, - month = may, - number = {2}, pages = {171-178}, title = {Ab Initio Calculation of Cis-Trans Isomerization in Glyoxal}, volume = {12}, @@ -7925,10 +7158,8 @@ date-modified = {2020-01-01 21:36:52 +0100}, doi = {10.1021/j100119a010}, journal = {J. Phys. Chem.}, - number = {17}, pages = {4293--4312}, title = {Excited States of Carbonyl Compounds. 1. Formaldehyde and Acetaldehyde}, - url = {http://dx.doi.org/10.1021/j100119a010}, volume = {97}, year = {1993}, Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100119a010}} @@ -7940,12 +7171,9 @@ doi = {10.1021/acs.jpca.7b05798}, issn = {1520-5215}, journal = {J. Phys. Chem. A}, - month = {Aug}, - number = {32}, pages = {6165--6171}, publisher = {American Chemical Society (ACS)}, title = {Full Wave Function Optimization with Quantum Monte Carlo and Its Effect on the Dissociation Energy of FeS}, - url = {http://dx.doi.org/10.1021/acs.jpca.7b05798}, volume = {121}, year = {2017}, Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpca.7b05798}} @@ -7958,8 +7186,6 @@ 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}, @@ -7972,12 +7198,9 @@ 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}, - url = {https://doi.org/10.1063%2F1.453345}, volume = {87}, year = 1987, Bdsk-Url-1 = {https://doi.org/10.1063%2F1.453345}, @@ -7991,8 +7214,6 @@ issn = {0192-8651, 1096-987X}, journal = {J. Comput. Chem.}, language = {en}, - month = jan, - number = {1}, pages = {106-113}, title = {Excitation Energies of Benzene from {{Kohn}}-{{Sham}} Theory}, volume = {20}, @@ -8008,8 +7229,6 @@ 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}, @@ -8026,8 +7245,6 @@ 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}, @@ -8044,8 +7261,6 @@ 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}, @@ -8080,8 +7295,6 @@ 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}, @@ -8114,8 +7327,6 @@ issn = {03010104}, journal = {Chem. Phys.}, language = {en}, - month = nov, - number = {1}, pages = {1-10}, shorttitle = {Time-Dependent Density-Functional and Reduced Density-Matrix Methods for Few Electrons}, title = {Time-Dependent Density-Functional and Reduced Density-Matrix Methods for Few Electrons: {{Exact}} versus Adiabatic Approximations}, @@ -8141,8 +7352,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = nov, - number = {10}, pages = {5000-5010}, title = {Direct Cluster Expansion Method. {{Application}} to Glyoxal}, volume = {79}, @@ -8157,8 +7366,6 @@ issn = {00092614}, journal = {Chem. Phys. Lett.}, language = {en}, - month = aug, - number = {3-4}, pages = {255-262}, title = {High-Order Determinantal Equation-of-Motion Coupled-Cluster Calculations for Electronic Excited States}, volume = {326}, @@ -8173,8 +7380,6 @@ issn = {00092614}, journal = {Chem. Phys. Lett.}, language = {en}, - month = jul, - number = {5}, pages = {463-466}, title = {A {{CASSCF}} Description of the N$\pi$* Singlet and Triplet Electronic Excited States of the Trans-Glyoxal Molecule}, volume = {181}, @@ -8188,12 +7393,9 @@ doi = {10.1021/acs.jctc.6b00407}, issn = {1549-9626}, journal = {J. Chem. Theory Comput.}, - month = {Aug}, - number = {8}, pages = {3674--3680}, publisher = {American Chemical Society (ACS)}, title = {Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling}, - url = {http://dx.doi.org/10.1021/acs.jctc.6b00407}, volume = {12}, year = {2016}, Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00407}} @@ -8205,12 +7407,9 @@ doi = {10.1063/1.4998614}, issn = {1089-7690}, journal = {J. Chem. Phys.}, - month = {Oct}, - number = {16}, pages = {164111}, publisher = {AIP Publishing}, title = {Excited states using semistochastic heat-bath configuration interaction}, - url = {http://dx.doi.org/10.1063/1.4998614}, volume = {147}, year = {2017}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4998614}} @@ -8221,10 +7420,8 @@ date-modified = {2020-01-01 21:36:52 +0100}, doi = {10.1021/acs.jpclett.5b02773}, journal = {J. Phys. Chem. Lett.}, - number = {3}, pages = {586-591}, title = {Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation}, - url = {http://dx.doi.org/10.1021/acs.jpclett.5b02773}, volume = {7}, year = {2016}, Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpclett.5b02773}} @@ -8238,8 +7435,6 @@ issn = {1089-5639, 1520-5215}, journal = {J. Phys. Chem. A}, language = {en}, - month = jan, - number = {2}, pages = {451-458}, shorttitle = {Excitation {{Energies}} from {{Time}}-{{Dependent Density Functional Theory}} for {{Linear Polyene Oligomers}}}, title = {Excitation {{Energies}} from {{Time}}-{{Dependent Density Functional Theory}} for {{Linear Polyene Oligomers}}: {{Butadiene}} to {{Decapentaene}}}, @@ -8254,12 +7449,9 @@ doi = {10.1016/s0009-2614(98)00792-1}, issn = {0009-2614}, journal = {Chem. Phys. Lett.}, - month = {Sep}, - number = {1-3}, pages = {37--44}, publisher = {Elsevier BV}, title = {A CASSCF/ACPF study of spectroscopic properties of FeS and FeS− and the photoelectron spectrum of FeS−}, - url = {http://dx.doi.org/10.1016/S0009-2614(98)00792-1}, volume = {294}, year = {1998}, Bdsk-Url-1 = {http://dx.doi.org/10.1016/S0009-2614(98)00792-1}, @@ -8272,12 +7464,9 @@ doi = {10.1063/1.1679199}, issn = {1089-7690}, journal = {J. Chem. Phys.}, - month = {Jun}, - number = {12}, pages = {5745--5759}, publisher = {AIP Publishing}, title = {Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth‐order wavefunctions}, - url = {http://dx.doi.org/10.1063/1.1679199}, volume = {58}, year = {1973}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1679199}} @@ -8300,11 +7489,8 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = nov, - number = {10}, pages = {6376--6384}, title = {Approximate natural orbitals and the convergence of a second order multireference many‐body perturbation theory ({CIPSI}) algorithm}, - url = {http://aip.scitation.org/doi/10.1063/1.455405}, urldate = {2017-11-14}, volume = {89}, year = {1988}, @@ -8319,8 +7505,6 @@ issn = {00222852}, journal = {J. Mol. Spectrosc.}, language = {en}, - month = dec, - number = {2}, pages = {492-544}, shorttitle = {Electronic States of Azabenzenes and Azanaphthalenes}, title = {Electronic States of Azabenzenes and Azanaphthalenes: {{A}} Revised and Extended Critical Review}, @@ -8346,10 +7530,8 @@ date-modified = {2020-01-01 21:36:52 +0100}, doi = {http://dx.doi.org/10.1063/1.1805494}, journal = {J. Chem. Phys.}, - number = {19}, pages = {9257-9269}, title = {Calculation of Excited-State Properties Using General Coupled-Cluster and Configuration-Interaction Models}, - url = {http://scitation.aip.org/content/aip/journal/jcp/121/19/10.1063/1.1805494}, volume = {121}, year = {2004}, Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/121/19/10.1063/1.1805494}, @@ -8371,12 +7553,9 @@ doi = {10.1063/1.4901980}, issn = {1089-7690}, journal = {J. Chem. Phys.}, - month = {Nov}, - number = {20}, pages = {204308}, publisher = {AIP Publishing}, title = {The effects of methyl internal rotation and 14N quadrupole coupling in the microwave spectra of two conformers of N,N-diethylacetamide}, - url = {http://dx.doi.org/10.1063/1.4901980}, volume = {141}, year = {2014}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4901980}} @@ -8390,8 +7569,6 @@ issn = {1089-5639, 1520-5215}, journal = {J. Phys. Chem. A}, language = {en}, - month = dec, - number = {50}, pages = {12980-12988}, shorttitle = {Excitation {{Energies}} from {{Spin}}-{{Restricted Ensemble}}-{{Referenced Kohn}}-{{Sham Method}}}, title = {Excitation {{Energies}} from {{Spin}}-{{Restricted Ensemble}}-{{Referenced Kohn}}-{{Sham Method}}: {{A State}}-{{Average Approach}} {\textsuperscript{\textdagger}}}, @@ -8408,8 +7585,6 @@ issn = {1089-5639, 1520-5215}, journal = {J. Phys. Chem. A}, language = {en}, - month = dec, - number = {50}, pages = {12980-12988}, shorttitle = {Excitation {{Energies}} from {{Spin}}-{{Restricted Ensemble}}-{{Referenced Kohn}}-{{Sham Method}}}, title = {Excitation {{Energies}} from {{Spin}}-{{Restricted Ensemble}}-{{Referenced Kohn}}-{{Sham Method}}: {{A State}}-{{Average Approach}} {\textsuperscript{\textdagger}}}, @@ -8425,8 +7600,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = jul, - number = {2}, pages = {1169-1182}, title = {Cluster Expansion of the Wave Function. {{Valence}} and {{Rydberg}} Excitations and Ionizations of Benzene}, volume = {87}, @@ -8441,8 +7614,6 @@ issn = {00092614}, journal = {Chem. Phys. Lett.}, language = {en}, - month = feb, - number = {6}, pages = {528-534}, shorttitle = {Cluster Expansion of the Wavefunction}, title = {Cluster Expansion of the Wavefunction: {{Valence}} and {{Rydberg}} Excitations of Trans- and Cis-Butadiene}, @@ -8457,11 +7628,9 @@ doi = {10.1016/j.cplett.2014.03.044}, issn = {0009-2614}, journal = {Chem. Phys. Lett.}, - month = {Apr}, pages = {7--9}, publisher = {Elsevier BV}, title = {Accurate rotational barrier calculations with diffusion quantum Monte Carlo}, - url = {http://dx.doi.org/10.1016/j.cplett.2014.03.044}, volume = {600}, year = {2014}, Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cplett.2014.03.044}} @@ -8504,12 +7673,9 @@ doi = {10.1080/00268976.2014.1003621}, issn = {1362-3028}, journal = {Mol. Phys.}, - month = {Jan}, - number = {13-14}, pages = {1655--1660}, publisher = {Informa UK Limited}, title = {Compressive sampling in configuration interaction wavefunctions}, - url = {http://dx.doi.org/10.1080/00268976.2014.1003621}, volume = {113}, year = {2015}, Bdsk-Url-1 = {http://dx.doi.org/10.1080/00268976.2014.1003621}} @@ -8522,8 +7688,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = sep, - number = {5}, pages = {3345-3350}, title = {Excitation Energies from the Coupled Cluster Singles and Doubles Linear Response Function ({{CCSDLR}}). {{Applications}} to {{Be}}, {{CH}} {\textsuperscript{+}} , {{CO}}, and {{H}} {\textsubscript{2}} {{O}}}, volume = {93}, @@ -8536,10 +7700,8 @@ date-modified = {2020-01-01 21:36:52 +0100}, doi = {http://dx.doi.org/10.1063/1.473322}, journal = {J. Chem. Phys.}, - number = {5}, pages = {1808--1818}, title = {The CC3 Model: An Iterative Coupled Cluster Approach Including Connected Triples}, - url = {http://scitation.aip.org/content/aip/journal/jcp/106/5/10.1063/1.473322}, volume = {106}, year = {1997}, Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/106/5/10.1063/1.473322}, @@ -8552,12 +7714,9 @@ doi = {10.1007/s002140050479}, issn = {1432-2234}, journal = {Theor. Chem. Acc.}, - month = {Jun}, - number = {1-6}, pages = {105--111}, publisher = {Springer Nature}, title = {Contracted Gaussian-type basis functions revisited. III. Atoms K through Kr}, - url = {http://dx.doi.org/10.1007/s002140050479}, volume = {102}, year = {1999}, Bdsk-Url-1 = {http://dx.doi.org/10.1007/s002140050479}} @@ -8571,8 +7730,6 @@ issn = {0556-2791}, journal = {Phys. Rev. A}, language = {en}, - month = aug, - number = {2}, pages = {737-741}, title = {Density-Functional Theory for Excited States in a Quasi-Local-Density Approximation}, volume = {34}, @@ -8606,8 +7763,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = may, - number = {18}, pages = {18A540}, shorttitle = {Fundamental Gaps with Approximate Density Functionals}, title = {Fundamental Gaps with Approximate Density Functionals: {{The}} Derivative Discontinuity Revealed from Ensemble Considerations}, @@ -8620,14 +7775,11 @@ date-added = {2020-01-01 21:36:51 +0100}, date-modified = {2020-01-01 21:36:52 +0100}, doi = {10.1103/PhysRevB.93.075143}, - issue = {7}, journal = {Phys. Rev. B}, - month = {Feb}, numpages = {10}, pages = {075143}, publisher = {American Physical Society}, title = {Pseudopotentials for quantum Monte Carlo studies of transition metal oxides}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.93.075143}, volume = {93}, year = {2016}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.93.075143}, @@ -8641,8 +7793,6 @@ issn = {00092614}, journal = {Chem. Phys. Lett.}, language = {en}, - month = dec, - number = {5-6}, pages = {522-530}, shorttitle = {Spin-Flip Configuration Interaction}, title = {Spin-Flip Configuration Interaction: An Electronic Structure Model That Is Both Variational and Size-Consistent}, @@ -8658,11 +7808,8 @@ doi = {10.1007/BF01117419}, issn = {1432-2234}, journal = {Theor. Chim. Acta}, - month = {Jul}, - number = {4}, pages = {387--405}, title = {Recursive Intermediate Factorization and Complete Computational Linearization of the Coupled-Cluster Single, Double, Triple, and Quadruple Excitation Equations}, - url = {https://doi.org/10.1007/BF01117419}, volume = {80}, year = {1991}, Bdsk-Url-1 = {https://doi.org/10.1007/BF01117419}} @@ -8676,7 +7823,6 @@ issn = {00092614}, journal = {Chem. Phys. Lett.}, language = {en}, - month = jan, pages = {170-174}, shorttitle = {Density Dependence of Fixed-Node Errors in Diffusion Quantum {{Monte Carlo}}}, title = {Density Dependence of Fixed-Node Errors in Diffusion Quantum {{Monte Carlo}}: {{Triplet}} Pair Correlations}, @@ -8691,10 +7837,8 @@ doi = {https://doi.org/10.1016/S0301-0104(00)00177-4}, issn = {0301-0104}, journal = {Chem. Phys.}, - number = {1}, pages = {1--12}, title = {Calculation of the Electronic and Photoelectronic Spectra of Nitroso Compounds: A Reinvestigation by Use of Configuration Interaction Methods}, - url = {http://www.sciencedirect.com/science/article/pii/S0301010400001774}, volume = {258}, year = {2000}, Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010400001774}, @@ -8718,8 +7862,6 @@ issn = {1549-9618, 1549-9626}, journal = {J. Chem. Theory. Comput.}, language = {en}, - month = aug, - number = {8}, pages = {4224-4236}, title = {On the {{Relation}} between {{Equation}}-of-{{Motion Coupled}}-{{Cluster Theory}} and the {{{\emph{GW}}}} {{Approximation}}}, volume = {14}, @@ -8735,7 +7877,6 @@ issn = {1463-9076, 1463-9084}, journal = {Phys. Chem. Chem. Phys.}, language = {en}, - number = {31}, pages = {21092-21101}, shorttitle = {The Adiabatic Strictly-Correlated-Electrons Functional}, title = {The Adiabatic Strictly-Correlated-Electrons Functional: Kernel and Exact Properties}, @@ -8751,8 +7892,6 @@ issn = {1089-5639, 1520-5215}, journal = {J. Phys. Chem. A}, language = {en}, - month = mar, - number = {11}, pages = {2294-2300}, title = {On the {{Vertical}} and {{Adiabatic Excitation Energies}} of the 2 {\textsuperscript{1}} {{A}} {\textsubscript{g}} {{State}} of {\emph{Trans}} -1,3-{{Butadiene}}}, volume = {104}, @@ -8763,7 +7902,6 @@ author = {Lee, R. M. and Drummond, N. D.}, date-added = {2020-01-01 21:36:51 +0100}, date-modified = {2020-01-01 21:36:52 +0100}, - issue = {24}, journal = {Phys. Rev. B}, numpages = {12}, pages = {245114}, @@ -8779,12 +7917,9 @@ doi = {10.1103/physreve.83.066706}, issn = {1550-2376}, journal = {Phys. Rev. E}, - month = {Jun}, - number = {6}, pages = {066706}, publisher = {American Physical Society (APS)}, title = {Strategies for improving the efficiency of quantum Monte Carlo calculations}, - url = {http://dx.doi.org/10.1103/PhysRevE.83.066706}, volume = {83}, year = {2011}, Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevE.83.066706}, @@ -8798,7 +7933,6 @@ journal = {Acc. Chem. Res.}, pages = {530--537}, title = {Taking Up the Cyanine Challenge with Quantum Tools}, - url = {http://dx.doi.org/10.1021/ar500447q}, volume = {48}, year = {2015}, Bdsk-Url-1 = {http://dx.doi.org/10.1021/ar500447q}} @@ -8820,7 +7954,6 @@ date-modified = {2020-01-01 21:36:52 +0100}, doi = {10.1080/00268970500417762}, journal = {Mol. Phys.}, - month = mar, pages = {1039-1051}, title = {Conical Intersections and Double Excitations in Time-Dependent Density Functional Theory}, volume = {104}, @@ -8836,8 +7969,6 @@ issn = {1050-2947, 1094-1622}, journal = {Phys. Rev. A}, language = {en}, - month = dec, - number = {6}, pages = {R4313-R4315}, title = {Excitation Energies from Density-Functional Orbital Energies}, volume = {52}, @@ -8853,8 +7984,6 @@ issn = {0031-9007, 1079-7114}, journal = {Phys. Rev. Lett.}, language = {en}, - month = nov, - number = {21}, pages = {4361-4364}, title = {Variational {{Density}}-{{Functional Theory}} for an {{Individual Excited State}}}, volume = {83}, @@ -8870,8 +7999,6 @@ issn = {0031-9007, 1079-7114}, journal = {Phys. Rev. Lett.}, language = {en}, - month = sep, - number = {11}, shorttitle = {Ground-{{State Energy}} as a {{Simple Sum}} of {{Orbital Energies}} in {{Kohn}}-{{Sham Theory}}}, title = {Ground-{{State Energy}} as a {{Simple Sum}} of {{Orbital Energies}} in {{Kohn}}-{{Sham Theory}}: {{A Shift}} in {{Perspective}} through a {{Shift}} in {{Potential}}}, volume = {113}, @@ -8884,11 +8011,9 @@ date-modified = {2020-01-01 21:36:52 +0100}, doi = {10.1080/00268970500416145}, journal = {Mol. Phys.}, - number = {5--7}, pages = {661--676}, publisher = {Taylor & Francis}, title = {General-Model-Space State-Universal Coupled-Cluster Method: Excitation Energies of Water}, - url = {https://doi.org/10.1080/00268970500416145}, volume = {104}, year = {2006}, Bdsk-Url-1 = {https://doi.org/10.1080/00268970500416145}} @@ -8899,10 +8024,8 @@ date-modified = {2020-01-01 21:36:52 +0100}, doi = {10.1063/1.3595513}, journal = {J. Chem. Phys.}, - number = {21}, pages = {214118}, title = {Multi-Reference State-Universal Coupled-Cluster Approaches to Electronically Excited States}, - url = {https://doi.org/10.1063/1.3595513}, volume = {134}, year = {2011}, Bdsk-Url-1 = {https://doi.org/10.1063/1.3595513}} @@ -8914,12 +8037,9 @@ doi = {10.1002/cphc.201201043}, issn = {1439-4235}, journal = {ChemPhysChem}, - month = {Mar}, - number = {6}, pages = {1182--1189}, publisher = {Wiley-Blackwell}, title = {Energies and Spin States of FeS0/−, FeS20/−, Fe2S20/−, Fe3S40/−, and Fe4S40/−Clusters}, - url = {http://dx.doi.org/10.1002/cphc.201201043}, volume = {14}, year = {2013}, Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.201201043}} @@ -8931,12 +8051,9 @@ doi = {10.1021/jp900994c}, issn = {1520-5215}, journal = {J. Phys. Chem. A}, - month = {May}, - number = {18}, pages = {5375--5384}, publisher = {American Chemical Society (ACS)}, title = {Infrared Spectra and Density Functional Theory Calculations of Group 8 Transition Metal Sulfide Molecules}, - url = {http://dx.doi.org/10.1021/jp900994c}, volume = {113}, year = {2009}, Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp900994c}} @@ -8949,8 +8066,6 @@ issn = {00222852}, journal = {J. Mol. Spectrosc.}, language = {en}, - month = jul, - number = {1}, pages = {115-122}, title = {A Triplet-Singlet Transition of s-Tetrazine}, volume = {39}, @@ -8975,7 +8090,6 @@ issn = {00207608, 1097461X}, journal = {Int. J. Quantum Chem.}, language = {en}, - number = {12}, pages = {2243-2252}, title = {Core-Ionized and Core-Excited States of Macromolecules}, volume = {107}, @@ -8991,8 +8105,6 @@ issn = {1432-881X, 1432-2234}, journal = {Theor. Chem. Acc.}, language = {en}, - month = jun, - number = {1}, pages = {165-171}, title = {Intramolecular Interactions and Cis Peptidic Bonds}, volume = {118}, @@ -9017,7 +8129,6 @@ date-modified = {2020-01-01 21:36:52 +0100}, file = {/Users/loos/Zotero/storage/CAHLR8H8/9.pdf}, journal = {Comput. Lett.}, - number = {2-4}, pages = {2--4}, shorttitle = {Removing Extra Frontier Parameters in {{QM}}/{{MM}} Methods}, title = {Removing Extra Frontier Parameters in {{QM}}/{{MM}} Methods: A Tentative with the {{Local Self}}-{{Consistent Field}} Approach}, @@ -9033,8 +8144,6 @@ issn = {1549-9618, 1549-9626}, journal = {J. Chem. Theory Comput.}, language = {en}, - month = may, - number = {3}, pages = {1047-1053}, title = {Self-{{Consistent Strictly Localized Orbitals}}}, volume = {3}, @@ -9050,8 +8159,6 @@ issn = {1549-9618, 1549-9626}, journal = {J. Chem. Theory Comput.}, language = {en}, - month = apr, - number = {4}, pages = {637-645}, shorttitle = {Theoretical {{Investigation}} of the {{Geometries}} and {{UV}}-vis {{Spectra}} of {{Poly}}(}, title = {Theoretical {{Investigation}} of the {{Geometries}} and {{UV}}-vis {{Spectra}} of {{Poly}}( {\textsc{l}} -Glutamic Acid) {{Featuring}} a {{Photochromic Azobenzene Side Chain}}}, @@ -9068,8 +8175,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = dec, - number = {24}, pages = {241101}, title = {Correlation Energy of Two Electrons in the High-Density Limit}, volume = {131}, @@ -9085,8 +8190,6 @@ issn = {1050-2947, 1094-1622}, journal = {Phys. Rev. A}, language = {en}, - month = jun, - number = {6}, pages = {062517}, title = {Ground State of Two Electrons on a Sphere}, volume = {79}, @@ -9102,8 +8205,6 @@ issn = {00092614}, journal = {Chem. Phys. Lett.}, language = {en}, - month = jun, - number = {1-3}, pages = {120-123}, title = {Important Effects of Neighbouring Nucleotides on Electron Induced {{DNA}} Single-Strand Breaks}, volume = {475}, @@ -9119,8 +8220,6 @@ issn = {0031-9007, 1079-7114}, journal = {Phys. Rev. Lett.}, language = {en}, - month = sep, - number = {12}, pages = {123008}, shorttitle = {Two {{Electrons}} on a {{Hypersphere}}}, title = {Two {{Electrons}} on a {{Hypersphere}}: {{A Quasiexactly Solvable Model}}}, @@ -9137,8 +8236,6 @@ issn = {00092614}, journal = {Chem. Phys. Lett.}, language = {en}, - month = nov, - number = {1-3}, pages = {1-8}, shorttitle = {A Tale of Two Electrons}, title = {A Tale of Two Electrons: {{Correlation}} at High Density}, @@ -9155,8 +8252,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = jun, - number = {23}, pages = {234111}, title = {Correlation Energy of Two Electrons in a Ball}, volume = {132}, @@ -9172,8 +8267,6 @@ issn = {1050-2947, 1094-1622}, journal = {Phys. Rev. A}, language = {en}, - month = may, - number = {5}, pages = {052510}, title = {Ground State of Two Electrons on Concentric Spheres}, volume = {81}, @@ -9189,8 +8282,6 @@ issn = {1050-2947, 1094-1622}, journal = {Phys. Rev. A}, language = {en}, - month = mar, - number = {3}, pages = {032510}, title = {Hooke's Law Correlation in Two-Electron Systems}, volume = {81}, @@ -9206,8 +8297,6 @@ issn = {0031-9007, 1079-7114}, journal = {Phys. Rev. Lett.}, language = {en}, - month = sep, - number = {11}, pages = {113001}, title = {Invariance of the {{Correlation Energy}} at {{High Density}} and {{Large Dimension}} in {{Two}}-{{Electron Systems}}}, volume = {105}, @@ -9223,8 +8312,6 @@ issn = {0026-8976, 1362-3028}, journal = {Mol. Phys.}, language = {en}, - month = oct, - number = {19-20}, pages = {2527-2532}, title = {Excited States of Spherium}, volume = {108}, @@ -9240,8 +8327,6 @@ issn = {1098-0121, 1550-235X}, journal = {Phys. Rev. B}, language = {en}, - month = jul, - number = {3}, pages = {033103}, title = {Correlation Energy of the Spin-Polarized Uniform Electron Gas at High Density}, volume = {84}, @@ -9257,8 +8342,6 @@ issn = {1098-0121, 1550-235X}, journal = {Phys. Rev. B}, language = {en}, - month = jun, - number = {23}, pages = {233102}, title = {Exact Energy of the Spin-Polarized Two-Dimensional Electron Gas at High Density}, volume = {83}, @@ -9274,8 +8357,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = dec, - number = {21}, pages = {214111}, shorttitle = {Thinking Outside the Box}, title = {Thinking Outside the Box: {{The}} Uniform Electron Gas on a Hypersphere}, @@ -9292,8 +8373,6 @@ issn = {0031-9007, 1079-7114}, journal = {Phys. Rev. Lett.}, language = {en}, - month = feb, - number = {8}, pages = {083002}, title = {Exact {{Wave Functions}} of {{Two}}-{{Electron Quantum Rings}}}, volume = {108}, @@ -9309,8 +8388,6 @@ issn = {0026-8976, 1362-3028}, journal = {Mol. Phys.}, language = {en}, - month = oct, - number = {19-20}, pages = {2337-2342}, title = {Harmonically Trapped Jellium}, volume = {110}, @@ -9326,8 +8403,6 @@ issn = {00207608}, journal = {Int. J. Quantum Chem.}, language = {en}, - month = mar, - number = {6}, pages = {1712-1716}, title = {Leading-Order Behavior of the Correlation Energy in the Uniform Electron Gas}, volume = {112}, @@ -9343,8 +8418,6 @@ issn = {03759601}, journal = {Phys. Lett. A}, language = {en}, - month = may, - number = {26-27}, pages = {1997-2000}, title = {Understanding Excitons Using Spherical Geometry}, volume = {376}, @@ -9360,8 +8433,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = feb, - number = {6}, pages = {064108}, title = {High-Density Correlation Energy Expansion of the One-Dimensional Uniform Electron Gas}, volume = {138}, @@ -9377,8 +8448,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = apr, - number = {16}, pages = {164124}, title = {Uniform Electron Gases. {{I}}. {{Electrons}} on a Ring}, volume = {138}, @@ -9394,8 +8463,6 @@ issn = {03759601}, journal = {Phys. Lett. A}, language = {en}, - month = jan, - number = {4}, pages = {329-333}, title = {Exact Wave Functions for Concentric Two-Electron Systems}, volume = {378}, @@ -9411,8 +8478,6 @@ issn = {1050-2947, 1094-1622}, journal = {Phys. Rev. A}, language = {en}, - month = may, - number = {5}, pages = {052523}, title = {Generalized Local-Density Approximation and One-Dimensional Finite Uniform Electron Gases}, volume = {89}, @@ -9428,8 +8493,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = may, - number = {18}, pages = {18A524}, title = {Uniform Electron Gases. {{II}}. {{The}} Generalized Local Density Approximation in One Dimension}, volume = {140}, @@ -9445,8 +8508,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = jun, - number = {21}, pages = {214112}, title = {Nodal Surfaces and Interdimensional Degeneracies}, volume = {142}, @@ -9462,8 +8523,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = nov, - number = {18}, pages = {181101}, shorttitle = {Communication}, title = {Communication: {{Three}}-Electron Coalescence Points in Two and Three Dimensions}, @@ -9478,10 +8537,8 @@ doi = {10.1002/wcms.1257}, file = {/Users/loos/Zotero/storage/HEXYAMEN/50.pdf}, issn = {17590876}, - journal = {Wiley Interdiscip. Rev. Comput. Mol. Sci.}, + journal = {WIREs Comput. Mol. Sci.}, language = {en}, - month = jul, - number = {4}, pages = {410-429}, shorttitle = {The Uniform Electron Gas}, title = {The Uniform Electron Gas}, @@ -9498,8 +8555,6 @@ issn = {1610-2940, 0948-5023}, journal = {J. Mol. Model.}, language = {en}, - month = jun, - number = {6}, title = {Iterative Stochastic Subspace Self-Consistent Field Method}, volume = {23}, year = {2017}, @@ -9514,8 +8569,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = mar, - number = {11}, pages = {114108}, title = {Exchange Functionals Based on Finite Uniform Electron Gases}, volume = {146}, @@ -9528,7 +8581,6 @@ date-modified = {2020-01-01 21:36:52 +0100}, doi = {10.1021/acs.jctc.8b01205}, journal = {J. Chem. Theory Comput.}, - number = {3}, pages = {1939--1956}, title = {Reference Energies for Double Excitations}, volume = {15}, @@ -9556,8 +8608,6 @@ issn = {0953-4075, 1361-6455}, journal = {J. Phys. B At. Mol. Opt. Phys.}, language = {en}, - month = mar, - number = {5}, pages = {851-867}, shorttitle = {Nodal Structure of {{Schr{\"o}dinger}} Wavefunction}, title = {Nodal Structure of {{Schr{\"o}dinger}} Wavefunction: General Results and Specific Models}, @@ -9574,8 +8624,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = apr, - number = {14}, pages = {144110}, title = {Direct Optimization of Nodal Hypersurfaces in Approximate Wave Functions}, volume = {126}, @@ -9589,12 +8637,9 @@ doi = {10.1524/zpch.2010.6109}, issn = {0942-9352}, journal = {Zeitschrift f{\"u}r Physikalische Chemie}, - month = {Apr}, - number = {3-4}, pages = {343--355}, publisher = {Walter de Gruyter GmbH}, title = {Electron Structure Quantum Monte Carlo}, - url = {http://dx.doi.org/10.1524/zpch.2010.6109}, volume = {224}, year = {2010}, Bdsk-Url-1 = {http://dx.doi.org/10.1524/zpch.2010.6109}} @@ -9606,12 +8651,9 @@ doi = {10.1002/wcms.40}, issn = {1759-0876}, journal = {WIREs: Comput. Mol. Sci.}, - month = {Apr}, - number = {3}, pages = {388--402}, publisher = {Wiley-Blackwell}, title = {Quantum Monte Carlo methods}, - url = {http://dx.doi.org/10.1002/wcms.40}, volume = {1}, year = {2011}, Bdsk-Url-1 = {http://dx.doi.org/10.1002/wcms.40}} @@ -9623,12 +8665,9 @@ doi = {10.1063/1.4909554}, issn = {1089-7690}, journal = {J. Chem. Phys.}, - month = {Feb}, - number = {8}, pages = {084111}, publisher = {AIP Publishing}, title = {Generic expansion of the Jastrow correlation factor in polynomials satisfying symmetry and cusp conditions}, - url = {http://dx.doi.org/10.1063/1.4909554}, volume = {142}, year = {2015}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4909554}} @@ -9652,8 +8691,6 @@ issn = {03010104}, journal = {Chem. Phys.}, language = {en}, - month = jul, - number = {3}, pages = {437-445}, title = {A Theoretical Analysis of the Lowest Excited States in {{HNO}}/{{NOH}} and {{HPO}}/{{POH}}}, volume = {196}, @@ -9668,8 +8705,6 @@ issn = {0022-3654, 1541-5740}, journal = {J. Phys. Chem.}, language = {en}, - month = aug, - number = {32}, pages = {7782-7789}, title = {One- and {{Two}}-{{Photon Absorption Spectra}} of {{Short Conjugated Polyenes}}}, volume = {98}, @@ -9693,8 +8728,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = jul, - number = {2}, pages = {024108}, title = {Molecular Applications of State-Specific Multireference Perturbation Theory to {{HF}}, {{H2O}}, {{H2S}}, {{C2}}, and {{N2}} Molecules}, volume = {129}, @@ -9739,8 +8772,6 @@ issn = {0031-9007, 1079-7114}, journal = {Phys. Rev. Lett.}, language = {en}, - month = dec, - number = {24}, title = {Strong {{Correlation}} in {{Kohn}}-{{Sham Density Functional Theory}}}, volume = {109}, year = {2012}, @@ -9754,8 +8785,6 @@ issn = {1549-9618, 1549-9626}, journal = {J. Chem. Theory Comput.}, language = {en}, - month = feb, - number = {2}, pages = {839-850}, title = {Probing the {{Photodynamics}} of {{Rhodopsins}} with {{Reduced Retinal Chromophores}}}, volume = {12}, @@ -9769,12 +8798,9 @@ doi = {10.1063/1.1394757}, issn = {1089-7690}, journal = {J. Chem. Phys.}, - month = {Sep}, - number = {12}, pages = {5362--5366}, publisher = {AIP Publishing}, title = {On the accuracy of the fixed-node diffusion quantum Monte Carlo method}, - url = {http://dx.doi.org/10.1063/1.1394757}, volume = {115}, year = {2001}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1394757}} @@ -9786,12 +8812,9 @@ doi = {10.1063/1.1734242}, issn = {1089-7690}, journal = {J. Chem. Phys.}, - month = {Jul}, - number = {2}, pages = {283--285}, publisher = {AIP Publishing}, title = {Dissociation Energies of Some Metal Sulfides}, - url = {http://dx.doi.org/10.1063/1.1734242}, volume = {39}, year = {1963}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1734242}} @@ -9804,7 +8827,6 @@ issn = {0368-1769}, journal = {J. Chem. Soc.}, language = {en}, - number = {0}, pages = {1263-1268}, title = {248. {{The}} Electronic Spectra of {{N}}-Heteroaromatic Systems. {{Part IV}}. {{The}} Vibrational Structure of the N$\rightarrow\pi$ Band of Sym-Tetrazine}, volume = {0}, @@ -9819,8 +8841,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = feb, - number = {3}, pages = {1458-1466}, title = {A {{CASSCF}}-{{CCI}} Study of the Valence and Lower Excited States of the Benzene Molecule}, volume = {86}, @@ -9834,12 +8854,9 @@ doi = {10.1063/1.4979679}, issn = {1089-7690}, journal = {J. Chem. Phys.}, - month = {Apr}, - number = {14}, pages = {144310}, publisher = {AIP Publishing}, title = {Determination of the bond dissociation energies of FeX and NiX (X = C, S, Se)}, - url = {http://dx.doi.org/10.1063/1.4979679}, volume = {146}, year = {2017}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4979679}} @@ -9863,8 +8880,6 @@ issn = {01928651, 1096987X}, journal = {J. Comput. Chem.}, language = {en}, - month = apr, - number = {5}, pages = {811-817}, title = {Application of the Dressed Time-Dependent Density Functional Theory for the Excited States of Linear Polyenes}, volume = {30}, @@ -9880,8 +8895,6 @@ issn = {00207608}, journal = {Int. J. Quantum Chem.}, language = {en}, - month = mar, - number = {4}, pages = {819-825}, title = {Dressed {{TDDFT}} Study of Low-Lying Electronic Excited States in Selected Linear Polyenes and Diphenylopolyenes}, volume = {111}, @@ -9896,8 +8909,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = sep, - number = {5}, pages = {2147-2152}, title = {Valence Transitions in 1,3-cyclopentadiene, 1,3-cyclohexadiene, and 1,3-cycloheptadiene}, volume = {83}, @@ -9912,8 +8923,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = aug, - number = {3}, pages = {1255-1261}, title = {Reinterpretation of the Main Absorption Band of 1,3-butadiene}, volume = {89}, @@ -9936,11 +8945,8 @@ doi = {10.1103/physreva.93.042502}, issn = {2469-9934}, journal = {Phys. Rev. A}, - month = {Apr}, - number = {4}, publisher = {American Physical Society (APS)}, title = {Spin-orbit interactions in electronic structure quantum Monte Carlo methods}, - url = {http://dx.doi.org/10.1103/PhysRevA.93.042502}, volume = {93}, year = {2016}, Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevA.93.042502}, @@ -9954,8 +8960,6 @@ issn = {0040-5744, 1432-2234}, journal = {Theor. Chem. Acc.}, language = {en}, - month = oct, - number = {4}, pages = {227-239}, title = {A Theoretical Determination of the Electronic Spectrum of Formaldehyde}, volume = {92}, @@ -9982,8 +8986,6 @@ issn = {1089-5639, 1520-5215}, journal = {J. Phys. Chem. A}, language = {en}, - month = nov, - number = {46}, pages = {12749-12753}, shorttitle = {Optimizing {{Conical Intersections}} by {{Spin}}-{{Flip Density Functional Theory}}}, title = {Optimizing {{Conical Intersections}} by {{Spin}}-{{Flip Density Functional Theory}}: {{Application}} to {{Ethylene}}}, @@ -9999,8 +9001,6 @@ issn = {1089-5639, 1520-5215}, journal = {J. Phys. Chem. A}, language = {en}, - month = nov, - number = {46}, pages = {12749-12753}, shorttitle = {Optimizing {{Conical Intersections}} by {{Spin}}-{{Flip Density Functional Theory}}}, title = {Optimizing {{Conical Intersections}} by {{Spin}}-{{Flip Density Functional Theory}}: {{Application}} to {{Ethylene}}}, @@ -10016,8 +9016,6 @@ issn = {00108545}, journal = {Coord. Chem. Rev.}, language = {en}, - month = feb, - number = {3-4}, pages = {433-455}, title = {The Chemistry of Nitroxyl ({{HNO}}) and Implications in Biology}, volume = {249}, @@ -10033,8 +9031,6 @@ issn = {0031-9007, 1079-7114}, journal = {Phys. Rev. Lett.}, language = {en}, - month = sep, - number = {12}, title = {Derivative {{Discontinuity}} in the {{Strong}}-{{Interaction Limit}} of {{Density}}-{{Functional Theory}}}, volume = {111}, year = {2013}, @@ -10046,12 +9042,9 @@ date-modified = {2020-01-01 21:36:52 +0100}, doi = {10.1063/1.460849}, journal = {J. Chem. Phys.}, - month = {sep}, - number = {5}, pages = {3467--3475}, publisher = {{AIP} Publishing}, title = {Nonlocal pseudopotentials and diffusion Monte Carlo}, - url = {https://doi.org/10.1063%2F1.460849}, volume = {95}, year = 1991, Bdsk-Url-1 = {https://doi.org/10.1063%2F1.460849}, @@ -10072,14 +9065,11 @@ date-added = {2020-01-01 21:36:51 +0100}, date-modified = {2020-01-01 21:36:52 +0100}, doi = {10.1103/PhysRevA.49.4411}, - issue = {6}, journal = {Phys. Rev. A}, - month = {Jun}, numpages = {0}, pages = {4411--4414}, publisher = {American Physical Society}, title = {Quantum Monte Carlo calculation of the Fe atom}, - url = {https://link.aps.org/doi/10.1103/PhysRevA.49.4411}, volume = {49}, year = {1994}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.49.4411}, @@ -10094,8 +9084,6 @@ issn = {0031-9007, 1079-7114}, journal = {Phys. Rev. Lett.}, language = {en}, - month = jun, - number = {24}, pages = {240402}, title = {Structure of {{Fermion Nodes}} and {{Nodal Cells}}}, volume = {96}, @@ -10111,8 +9099,6 @@ issn = {1432-881X, 1432-2234}, journal = {Theor. Chem. Acc.}, language = {en}, - month = sep, - number = {4}, shorttitle = {Solvent Effects on the Asymmetric {{Diels}}?}, title = {Solvent Effects on the Asymmetric {{Diels}}?{{Alder}} Reaction between Cyclopentadiene and (?)-Menthyl Acrylate Revisited with the Three-Layer Hybrid Local Self-Consistent Field/Molecular Mechanics/Self-Consistent Reaction Field Method}, volume = {112}, @@ -10128,8 +9114,6 @@ issn = {0031-9007, 1079-7114}, journal = {Phys. Rev. Lett.}, language = {en}, - month = apr, - number = {14}, title = {Localization and {{Delocalization Errors}} in {{Density Functional Theory}} and {{Implications}} for {{Band}}-{{Gap Prediction}}}, volume = {100}, year = {2008}, @@ -10144,8 +9128,6 @@ issn = {0031-9007, 1079-7114}, journal = {Phys. Rev. Lett.}, language = {en}, - month = feb, - number = {6}, title = {Discontinuous {{Nature}} of the {{Exchange}}-{{Correlation Functional}} in {{Strongly Correlated Systems}}}, volume = {102}, year = {2009}, @@ -10160,8 +9142,6 @@ issn = {1050-2947, 1094-1622}, journal = {Phys. Rev. A}, language = {en}, - month = apr, - number = {4}, title = {Failure of the Random-Phase-Approximation Correlation Energy}, volume = {85}, year = {2012}, @@ -10176,7 +9156,6 @@ issn = {1463-9076, 1463-9084}, journal = {Phys Chem Chem Phys}, language = {en}, - number = {28}, pages = {14378-14387}, title = {The Derivative Discontinuity of the Exchange\textendash{}Correlation Functional}, volume = {16}, @@ -10193,8 +9172,6 @@ issn = {1948-7185}, journal = {J. Phys. Chem. Lett.}, language = {en}, - month = sep, - number = {17}, pages = {4910-4914}, title = {Exact {{Density Functional Obtained}} via the {{Levy Constrained Search}}}, volume = {9}, @@ -10209,8 +9186,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = dec, - number = {12}, pages = {6502-6511}, title = {Electronic Spectroscopy of {\emph{S-trans}} 1,3-butadiene by Electron Impact}, volume = {59}, @@ -10225,11 +9200,8 @@ doi = {10.1007/s002140100286}, issn = {1432-2234}, journal = {Theor. Chem. Acc.}, - month = {Oct}, - number = {5}, pages = {369--378}, title = {Simultaneous Calculation of Rydberg and Valence Excited States of Formaldehyde}, - url = {https://doi.org/10.1007/s002140100286}, volume = {106}, year = {2001}, Bdsk-Url-1 = {https://doi.org/10.1007/s002140100286}} @@ -10243,7 +9215,6 @@ issn = {0020-7608, 1097-461X}, journal = {Int. J. Quantum Chem.}, language = {en}, - number = {3}, pages = {247-254}, title = {Optimized Potential Method for Ensembles of Excited States}, volume = {69}, @@ -10260,8 +9231,6 @@ issn = {0953-4075, 1361-6455}, journal = {J. Phys. B At. Mol. Opt. Phys.}, language = {en}, - month = jun, - number = {12}, pages = {2363-2370}, title = {An Alternative Optimized Potential Method for Ensembles of Excited States}, volume = {34}, @@ -10277,8 +9246,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = apr, - number = {13}, pages = {134107}, title = {Generalized Density Functional Theory for Degenerate States}, volume = {122}, @@ -10292,12 +9259,9 @@ doi = {10.1016/0009-2614(93)89016-b}, issn = {0009-2614}, journal = {Chem. Phys. Lett.}, - month = {May}, - number = {4-6}, pages = {372--378}, publisher = {Elsevier BV}, title = {MCSCF reference quasidegenerate perturbation theory with Epstein---Nesbet partitioning}, - url = {http://dx.doi.org/10.1016/0009-2614(93)89016-B}, volume = {207}, year = {1993}, Bdsk-Url-1 = {http://dx.doi.org/10.1016/0009-2614(93)89016-B}, @@ -10310,12 +9274,9 @@ doi = {10.1063/1.465674}, issn = {1089-7690}, journal = {J. Chem. Phys.}, - month = {Nov}, - number = {10}, pages = {7983--7992}, publisher = {AIP Publishing}, title = {Quasidegenerate perturbation theory with multiconfigurational self‐consistent‐field reference functions}, - url = {http://dx.doi.org/10.1063/1.465674}, volume = {99}, year = {1993}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.465674}} @@ -10328,7 +9289,6 @@ issn = {0020-7608, 1097-461X}, journal = {Int. J. Quantum Chem.}, language = {en}, - number = {2}, pages = {157-175}, shorttitle = {Theoretical Study of The ?}, title = {Theoretical Study of the ???* Excited States of Linear Polyenes: {{The}} Energy Gap between {{11Bu}}+ and {{21Ag}}? States and Their Character}, @@ -10343,12 +9303,9 @@ doi = {10.1063/1.3288054}, issn = {1089-7690}, journal = {J. Chem. Phys.}, - month = {Jan}, - number = {3}, pages = {034111}, publisher = {AIP Publishing}, title = {Benchmark all-electron ab initio quantum Monte Carlo calculations for small molecules}, - url = {http://dx.doi.org/10.1063/1.3288054}, volume = {132}, year = {2010}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3288054}} @@ -10379,10 +9336,8 @@ date-modified = {2020-01-01 21:36:52 +0100}, doi = {10.1063/1.452353}, journal = {J. Chem. Phys.}, - number = {12}, pages = {7041--7050}, title = {The Full CCSDT Model for Molecular Electronic Structure}, - url = {https://doi.org/10.1063/1.452353}, volume = {86}, year = {1987}, Bdsk-Url-1 = {https://doi.org/10.1063/1.452353}} @@ -10395,8 +9350,6 @@ issn = {13861425}, journal = {Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy}, language = {en}, - month = mar, - number = {3}, pages = {539-559}, title = {Similarity Transformed Equation of Motion Coupled-Cluster Study of Excited States of Selected Azabenzenes}, volume = {55}, @@ -10411,8 +9364,6 @@ issn = {1089-5639, 1520-5215}, journal = {J. Phys. Chem. A}, language = {en}, - month = may, - number = {19}, pages = {4553-4561}, shorttitle = {Electronic {{Excitation Spectrum}} of {\emph{s}} -{{Tetrazine}}}, title = {Electronic {{Excitation Spectrum}} of {\emph{s}} -{{Tetrazine}}: {{An Extended}}-{{STEOM}}-{{CCSD Study}}}, @@ -10427,12 +9378,9 @@ doi = {10.1007/s002140000126}, issn = {1432-2234}, journal = {Theor. Chem. Acc.}, - month = {Jun}, - number = {2}, pages = {146--152}, publisher = {Springer Nature}, title = {Valence and correlated basis sets for the first-row transition atoms from Sc to Zn}, - url = {http://dx.doi.org/10.1007/s002140000126}, volume = {104}, year = {2000}, Bdsk-Url-1 = {http://dx.doi.org/10.1007/s002140000126}} @@ -10444,12 +9392,9 @@ doi = {10.1063/1.4993214}, issn = {1089-7690}, journal = {J. Chem. Phys.}, - month = {Jul}, - number = {3}, pages = {034102}, publisher = {AIP Publishing}, title = {Selected configuration interaction method using sampled first-order corrections to wave functions}, - url = {http://dx.doi.org/10.1063/1.4993214}, volume = {147}, year = {2017}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4993214}} @@ -10463,8 +9408,6 @@ issn = {0556-2791}, journal = {Phys. Rev. A}, language = {en}, - month = apr, - number = {8}, pages = {2821-2833}, title = {Density-Functional Theory for Ensembles of Fractionally Occupied States. {{II}}. {{Application}} to the {{He}} Atom}, volume = {37}, @@ -10480,8 +9423,6 @@ issn = {0556-2791}, journal = {Phys. Rev. A}, language = {en}, - month = apr, - number = {8}, pages = {2821-2833}, title = {Density-Functional Theory for Ensembles of Fractionally Occupied States. {{II}}. {{Application}} to the {{He}} Atom}, volume = {37}, @@ -10507,8 +9448,6 @@ issn = {03010104}, journal = {Chem. Phys.}, language = {en}, - month = jul, - number = {1-3}, pages = {1-10}, title = {Ab Initio Investigation of the Potential Energy Surfaces Involved in the Photophysics of S-Trans-1,3-Butadiene}, volume = {269}, @@ -10523,8 +9462,6 @@ issn = {0066-4154, 1545-4509}, journal = {Ann. Rev. Biochem.}, language = {en}, - month = jun, - number = {1}, pages = {743-767}, title = {G {{Protein}}\textendash{{Coupled Receptor Rhodopsin}}}, volume = {75}, @@ -10537,11 +9474,9 @@ date-modified = {2020-01-01 21:36:52 +0100}, doi = {10.1080/00268970802454786}, journal = {Mol. Phys.}, - number = {20}, pages = {2333--2344}, publisher = {Taylor & Francis}, title = {Theoretical Study of Molecular Properties of Low-Lying Electronic Excited States of H$_2$O and H$_2$S}, - url = {https://doi.org/10.1080/00268970802454786}, volume = {106}, year = {2008}, Bdsk-Url-1 = {https://doi.org/10.1080/00268970802454786}} @@ -10554,8 +9489,6 @@ issn = {03010104}, journal = {Chem. Phys.}, language = {en}, - month = may, - number = {1}, pages = {113-121}, title = {The Electronic States of Benzene and the Azines. {{I}}. {{The}} Parent Compound Benzene. {{Correlation}} of Vacuum {{UV}} and Electron Scattering Data with Ab Initio {{CI}} Studies}, volume = {133}, @@ -10570,8 +9503,6 @@ issn = {03010104}, journal = {Chem. Phys.}, language = {en}, - month = nov, - 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}, volume = {157}, @@ -10586,8 +9517,6 @@ issn = {03010104}, journal = {Chem. Phys.}, language = {en}, - month = jan, - number = {2-3}, pages = {191-211}, title = {The Molecular and Electronic States of 1,2,4,5-Tetrazine Studied by {{VUV}} Absorption, near-Threshold Electron Energy-Loss Spectroscopy and Ab Initio Multi-Reference Configuration Interaction Studies}, volume = {214}, @@ -10613,8 +9542,6 @@ issn = {1050-2947, 1094-1622}, journal = {Phys. Rev. A}, language = {en}, - month = jun, - number = {6}, pages = {062501}, title = {Calculation of Electronic Excited States of Molecules Using the {{Helmholtz}} Free-Energy Minimum Principle}, volume = {87}, @@ -10630,8 +9557,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = may, - number = {18}, pages = {18A514}, title = {Ensemble Density Variational Methods with Self- and Ghost-Interaction-Corrected Functionals}, volume = {140}, @@ -10646,8 +9571,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, 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}, @@ -10681,12 +9604,9 @@ doi = {10.1063/1.4981527}, issn = {1089-7690}, journal = {J. Chem. Phys.}, - month = {Apr}, - number = {16}, pages = {164101}, publisher = {AIP Publishing}, title = {Energy-based truncation of multi-determinant wavefunctions in quantum Monte Carlo}, - url = {http://dx.doi.org/10.1063/1.4981527}, volume = {146}, year = {2017}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4981527}} @@ -10700,8 +9620,6 @@ issn = {2160-3308}, journal = {Phys. Rev. X}, language = {en}, - month = oct, - number = {4}, title = {Extractable {{Work}} from {{Correlations}}}, volume = {5}, year = {2015}, @@ -10716,8 +9634,6 @@ issn = {0163-1829}, journal = {Phys. Rev. B}, language = {en}, - month = may, - number = {10}, pages = {6264-6272}, shorttitle = {Extrema of the Density Functional for the Energy}, title = {Extrema of the Density Functional for the Energy: {{Excited}} States from the Ground-State Theory}, @@ -10732,12 +9648,9 @@ doi = {10.1002/cphc.201000942}, issn = {1439-4235}, journal = {ChemPhysChem}, - month = {Mar}, - number = {10}, pages = {2031--2034}, publisher = {Wiley-Blackwell}, title = {Energetics of Diatomic Transition Metal Sulfides ScS to FeS with Diffusion Quantum Monte Carlo}, - url = {http://dx.doi.org/10.1002/cphc.201000942}, volume = {12}, year = {2011}, Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.201000942}} @@ -10750,7 +9663,6 @@ issn = {0040-5744, 1432-2234}, journal = {Theor. Chim. Acta}, language = {en}, - number = {1}, pages = {1-19}, title = {Comparison of the Molecular Structure and Spectra of Benzene and Borazine}, volume = {19}, @@ -10765,8 +9677,6 @@ issn = {00222860}, journal = {J. Mol. Struct.}, language = {en}, - month = jul, - number = {1-2}, pages = {173-176}, title = {A Theoretical Study of the Electronic Structure and Conformation of Glyoxal}, volume = {9}, @@ -10782,8 +9692,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = aug, - number = {8}, pages = {084105}, title = {On the Degeneracy of Atomic States within Exact-Exchange (Spin-) Density Functional Theory}, volume = {125}, @@ -10799,8 +9707,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = aug, - number = {8}, pages = {084105}, title = {On the Degeneracy of Atomic States within Exact-Exchange (Spin-) Density Functional Theory}, volume = {125}, @@ -10816,8 +9722,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = aug, - number = {8}, pages = {084105}, title = {On the Degeneracy of Atomic States within Exact-Exchange (Spin-) Density Functional Theory}, volume = {125}, @@ -10833,8 +9737,6 @@ issn = {0163-1829, 1095-3795}, journal = {Phys. Rev. B}, language = {en}, - month = jun, - number = {3}, pages = {035320}, title = {Excitons in Small Hydrogenated {{Si}} Clusters}, volume = {64}, @@ -10850,8 +9752,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = may, - number = {18}, pages = {7795-7804}, shorttitle = {Electronic Excited-State Wave Functions for Quantum {{Monte Carlo}}}, title = {Electronic Excited-State Wave Functions for Quantum {{Monte Carlo}}: {{Application}} to Silane and Methane}, @@ -10865,7 +9765,6 @@ date-modified = {2020-01-01 21:36:52 +0100}, file = {BF01113255.pdf:/home/scemama/Dropbox/Zotero/storage/TH3IVJUP/BF01113255.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/M8KP3TSQ/BF01113255.html:text/html}, journal = {Theor. Chem. Acc.}, - number = {3}, pages = {229--238}, title = {Treating large intermediate spaces in the {CIPSI} method through a direct selected {CI} algorithm}, volume = {82}, @@ -10880,7 +9779,6 @@ issn = {00207608, 1097461X}, journal = {Int. J. Quantum Chem.}, language = {en}, - number = {3}, pages = {574-585}, shorttitle = {{{DFT}} and {{TD}}-{{DFT}} Investigation of {{IR}} and {{UV}} Spectra of Solvated Molecules}, title = {{{DFT}} and {{TD}}-{{DFT}} Investigation of {{IR}} and {{UV}} Spectra of Solvated Molecules: {{Comparison}} of Two {{SCRF}} Continuum Models}, @@ -10897,8 +9795,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = may, - number = {18}, pages = {18A541}, title = {Excitations and Benchmark Ensemble Density Functional Theory for Two Electrons}, volume = {140}, @@ -10911,10 +9807,8 @@ date-modified = {2020-01-01 21:36:52 +0100}, doi = {10.1063/1.443164}, journal = {J. Chem. Phys.}, - number = {4}, pages = {1910--1918}, title = {A Full Coupled-Cluster Singles and Doubles Model: The Inclusion of Disconnected Triples}, - url = {https://doi.org/10.1063/1.443164}, volume = {76}, year = {1982}, Bdsk-Url-1 = {https://doi.org/10.1063/1.443164}} @@ -10928,8 +9822,6 @@ issn = {0021-9606, 1089-7690}, 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}, @@ -10945,8 +9837,6 @@ issn = {0021-9606, 1089-7690}, 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}, @@ -10963,8 +9853,6 @@ issn = {0031-9007, 1079-7114}, journal = {Phys. Rev. Lett.}, language = {en}, - month = feb, - number = {9}, pages = {097401}, title = {Surface {{Chemistry}} of {{Silicon Nanoclusters}}}, volume = {88}, @@ -10979,8 +9867,6 @@ issn = {1089-5639, 1520-5215}, journal = {J. Phys. Chem. A}, language = {en}, - month = aug, - number = {33}, pages = {6648-6656}, shorttitle = {Molecular {{Structure}} and {{Spectroscopic Signatures}} of {{Acrolein}}}, title = {Molecular {{Structure}} and {{Spectroscopic Signatures}} of {{Acrolein}}: {{Theory Meets Experiment}}}, @@ -11001,11 +9887,9 @@ date-added = {2020-01-01 21:36:51 +0100}, date-modified = {2020-01-01 21:36:52 +0100}, doi = {10.5281/zenodo.200970}, - month = {Dec}, note = {\url{https://github.com/LCPQ/quantum_package}}, publisher = {Zenodo}, title = {Quantum Package v1.0}, - url = {https://github.com/LCPQ/quantum_package}, year = {2016}, Bdsk-Url-1 = {https://github.com/LCPQ/quantum_package}, Bdsk-Url-2 = {http://dx.doi.org/10.5281/zenodo.200970}} @@ -11015,10 +9899,8 @@ date-added = {2020-01-01 21:36:51 +0100}, date-modified = {2020-01-01 21:36:52 +0100}, journal = {J. Phys. B}, - number = {12}, pages = {125201}, title = {Excitation of the Six Lowest Electronic Transitions in Water by 9--20 eV Electrons}, - url = {http://stacks.iop.org/0953-4075/46/i=12/a=125201}, volume = {46}, year = {2013}, Bdsk-Url-1 = {http://stacks.iop.org/0953-4075/46/i=12/a=125201}} @@ -11032,7 +9914,6 @@ issn = {00092614}, journal = {Chem. Phys. Lett.}, language = {en}, - month = mar, pages = {59-62}, title = {Impact of Electron Density on the Fixed-Node Errors in {{Quantum Monte Carlo}} of Atomic Systems}, volume = {528}, @@ -11048,8 +9929,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = jan, - number = {4}, pages = {041102}, shorttitle = {Communication}, title = {Communication: {{Fixed}}-Node Errors in Quantum {{Monte Carlo}}: {{Interplay}} of Electron Density and Node Nonlinearities}, @@ -11066,8 +9945,6 @@ issn = {1098-0121, 1550-235X}, journal = {Phys. Rev. B}, language = {en}, - month = jun, - number = {23}, title = {Generalized {{Kohn}}-{{Sham}} System in One-Matrix Functional Theory}, volume = {77}, year = {2008}, @@ -11082,8 +9959,6 @@ issn = {1050-2947, 1094-1622}, journal = {Phys. Rev. A}, language = {en}, - month = apr, - number = {4}, title = {Adiabatic Approximation in Time-Dependent Reduced-Density-Matrix Functional Theory}, volume = {81}, year = {2010}, @@ -11096,12 +9971,9 @@ doi = {10.1063/1.443766}, issn = {1089-7690}, journal = {J. Chem. Phys.}, - month = {Dec}, - number = {11}, pages = {5593--5603}, publisher = {AIP Publishing}, title = {Fixed‐node quantum Monte Carlo for moleculesa) b)}, - url = {http://dx.doi.org/10.1063/1.443766}, volume = {77}, year = {1982}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.443766}} @@ -11114,7 +9986,6 @@ journal = {J. Phys. Chem. A}, pages = {5314-5326}, title = {Scaled Second-Order Perturbation Corrections to Configuration Interaction Singles:  Efficient and Reliable Excitation Energy Methods}, - url = {http://dx.doi.org/10.1021/jp068409j}, volume = {111}, year = {2007}, Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp068409j}} @@ -11140,7 +10011,6 @@ isbn = {978-0-12-589903-1}, publisher = {Academic Press}, title = {Higher Excited States of Polyatomic Molecules}, - url = {http://www.sciencedirect.com/science/article/pii/B9780125899031500163}, volume = {III}, year = {1985}, Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/B9780125899031500163}, @@ -11154,8 +10024,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = oct, - number = {16}, pages = {164114}, title = {Excitation Variance Matching with Limited Configuration Interaction Expansions in Variational {{Monte Carlo}}}, volume = {147}, @@ -11171,8 +10039,6 @@ issn = {2469-9950, 2469-9969}, journal = {Phys. Rev. B}, language = {en}, - month = jun, - number = {23}, pages = {235114}, title = {Symmetry-Broken Local-Density Approximation for One-Dimensional Systems}, volume = {93}, @@ -11185,7 +10051,6 @@ date-modified = {2020-01-01 21:36:52 +0100}, file = {/Users/loos/Zotero/storage/EJULV3C4/53.pdf}, journal = {J. Chem. Phys.}, - number = {4}, pages = {044114}, title = {Excited-State {{Wigner}} Crystals}, volume = {146}, @@ -11210,8 +10075,6 @@ issn = {0026-8976, 1362-3028}, journal = {Mol. Phys.}, language = {en}, - month = feb, - number = {4}, pages = {603-615}, title = {A Theoretical Study of the Electronic Spectrum of S-Tetrazine}, volume = {96}, @@ -11224,10 +10087,8 @@ date-modified = {2020-01-01 21:36:52 +0100}, doi = {10.1063/1.2837827}, journal = {J. Chem. Phys.}, - number = {10}, pages = {104305}, title = {Excited States of the Water Molecule: Analysis of the Valence and Rydberg Character}, - url = {https://doi.org/10.1063/1.2837827}, volume = {128}, year = {2008}, Bdsk-Url-1 = {https://doi.org/10.1063/1.2837827}} @@ -11241,8 +10102,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = oct, - number = {13}, pages = {134103}, title = {Accurate Double Excitations from Ensemble Density Functional Calculations}, volume = {149}, @@ -11258,8 +10117,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = jul, - number = {1}, pages = {014316}, shorttitle = {Singly and Doubly Excited States of Butadiene, Acrolein, and Glyoxal}, title = {Singly and Doubly Excited States of Butadiene, Acrolein, and Glyoxal: {{Geometries}} and Electronic Spectra}, @@ -11274,11 +10131,9 @@ doi = {10.1002/wcms.1260}, issn = {1759-0884}, journal = {WIREs Comput. Mol. Sci.}, - number = {5}, pages = {460--486}, publisher = {Wiley Periodicals, Inc.}, title = {Going Beyond the Vertical Approximation with Time-Dependent Density Functional Theory}, - url = {http://dx.doi.org/10.1002/wcms.1260}, volume = {6}, year = {2016}, Bdsk-Url-1 = {http://dx.doi.org/10.1002/wcms.1260}} @@ -11290,12 +10145,9 @@ doi = {10.1063/1.1765098}, issn = {1089-7690}, journal = {J. Chem. Phys.}, - month = {Jul}, - number = {4}, pages = {1725--1735}, publisher = {AIP Publishing}, title = {Electron pair localization function: A practical tool to visualize electron localization in molecules from quantum Monte Carlo data}, - url = {http://dx.doi.org/10.1063/1.1765098}, volume = {121}, year = {2004}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1765098}} @@ -11307,12 +10159,9 @@ doi = {10.1063/1.2354490}, issn = {1089-7690}, journal = {J. Chem. Phys.}, - month = {Sep}, - number = {11}, pages = {114105}, publisher = {AIP Publishing}, title = {An efficient sampling algorithm for variational Monte Carlo}, - url = {http://dx.doi.org/10.1063/1.2354490}, volume = {125}, year = {2006}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2354490}} @@ -11324,11 +10173,9 @@ doi = {10.1002/jcc.20526}, issn = {1096-987X}, journal = {J. Comput. Chem.}, - number = {1}, pages = {442--454}, publisher = {Wiley-Blackwell}, title = {Maximum probability domains from Quantum Monte Carlo calculations}, - url = {http://dx.doi.org/10.1002/jcc.20526}, volume = {28}, year = {2006}, Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.20526}} @@ -11340,11 +10187,8 @@ doi = {10.1103/physrevb.73.241101}, issn = {1550-235X}, journal = {Phys. Rev. B}, - month = {Jun}, - number = {24}, publisher = {American Physical Society (APS)}, title = {Simple and efficient approach to the optimization of correlated wave functions}, - url = {http://dx.doi.org/10.1103/PhysRevB.73.241101}, volume = {73}, year = {2006}, Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevB.73.241101}, @@ -11357,12 +10201,9 @@ doi = {10.1021/ct1005938}, issn = {1549-9626}, journal = {J. Chem. Theory Comput.}, - month = {Mar}, - number = {3}, pages = {618--624}, publisher = {American Chemical Society (ACS)}, title = {Electron Pair Localization Function (EPLF) for Density Functional Theory andab InitioWave Function-Based Methods: A New Tool for Chemical Interpretation}, - url = {http://dx.doi.org/10.1021/ct1005938}, volume = {7}, year = {2011}, Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct1005938}} @@ -11374,12 +10215,9 @@ doi = {10.1063/1.4903985}, issn = {1089-7690}, journal = {J. Chem. Phys.}, - month = {Dec}, - number = {24}, pages = {244110}, publisher = {AIP Publishing}, title = {Accurate nonrelativistic ground-state energies of 3d transition metal atoms}, - url = {http://dx.doi.org/10.1063/1.4903985}, volume = {141}, year = {2014}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4903985}} @@ -11392,7 +10230,6 @@ issn = {2210271X}, journal = {Comput. Theor. Chem.}, language = {en}, - month = jul, pages = {84-98}, shorttitle = {{{SORCI}} for Photochemical and Thermal Reaction Paths}, title = {{{SORCI}} for Photochemical and Thermal Reaction Paths: {{A}} Benchmark Study}, @@ -11409,8 +10246,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = sep, - number = {12}, pages = {5836-5844}, title = {Excitations in Photoactive Molecules from Quantum {{Monte Carlo}}}, volume = {121}, @@ -11423,10 +10258,8 @@ date-modified = {2020-01-01 21:36:52 +0100}, doi = {10.1063/1.1777212}, journal = {J. Chem. Phys.}, - number = {12}, pages = {5836--5844}, title = {Excitations in Photoactive Molecules from Quantum Monte Carlo}, - url = {https://doi.org/10.1063/1.1777212}, volume = {121}, year = {2004}, Bdsk-Url-1 = {https://doi.org/10.1063/1.1777212}} @@ -11465,12 +10298,9 @@ doi = {10.1063/1.458750}, issn = {1089-7690}, journal = {J. Chem. Phys.}, - month = {Sep}, - number = {6}, pages = {4172--4178}, publisher = {AIP Publishing}, title = {Correlated Monte Carlo wave functions for the atoms He through Ne}, - url = {http://dx.doi.org/10.1063/1.458750}, volume = {93}, year = {1990}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.458750}} @@ -11482,12 +10312,9 @@ doi = {10.1002/jcc.540141112}, issn = {1096-987X}, journal = {J. Comput. Chem.}, - month = {Nov}, - number = {11}, pages = {1347--1363}, publisher = {Wiley-Blackwell}, title = {General atomic and molecular electronic structure system}, - url = {http://dx.doi.org/10.1002/jcc.540141112}, volume = {14}, year = {1993}, Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.540141112}} @@ -11501,8 +10328,6 @@ issn = {0163-1829}, journal = {Phys. Rev. B}, language = {en}, - month = feb, - number = {6}, pages = {3128-3129}, title = {Difference between the Quasiparticle and the {{Kohn}}-{{Sham}}-{{Fermi}} Surfaces}, volume = {37}, @@ -11518,8 +10343,6 @@ issn = {0163-1829, 1095-3795}, journal = {Phys. Rev. B}, language = {en}, - month = jul, - number = {4}, pages = {2504-2510}, shorttitle = {Density-Functional Theory on a Lattice}, title = {Density-Functional Theory on a Lattice: {{Comparison}} with Exact Numerical Results for a Model with Strongly Correlated Electrons}, @@ -11535,12 +10358,9 @@ file = {Full Text PDF:/home/scemama/Dropbox/Zotero/storage/XR99ZTDH/Schriber and Evangelista - 2016 - Communication An adaptive configuration interacti.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/6KITP3BL/1.html:text/html}, issn = {0021-9606}, journal = {J. Chem. Phys.}, - month = apr, - number = {16}, pages = {161106}, shorttitle = {Communication}, title = {Communication: {An} adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy}, - url = {http://aip.scitation.org/doi/abs/10.1063/1.4948308}, urldate = {2017-11-17}, volume = {144}, year = {2016}, @@ -11554,12 +10374,9 @@ doi = {10.1021/jp0539223}, issn = {1520-5215}, journal = {J. Phys. Chem. A}, - month = {Dec}, - number = {49}, pages = {11127--11143}, publisher = {American Chemical Society (ACS)}, title = {Density Functionals for Inorganometallic and Organometallic Chemistry}, - url = {http://dx.doi.org/10.1021/jp0539223}, volume = {109}, year = {2005}, Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp0539223}} @@ -11585,8 +10402,6 @@ issn = {1050-2947, 1094-1622}, journal = {Phys. Rev. A}, language = {en}, - month = jun, - number = {6}, pages = {060101}, title = {Nodal Surfaces of Helium Atom Eigenfunctions}, volume = {75}, @@ -11602,8 +10417,6 @@ issn = {1050-2947, 1094-1622}, journal = {Phys. Rev. A}, language = {en}, - month = jan, - number = {1}, title = {Adiabatic Connection at Negative Coupling Strengths}, volume = {81}, year = {2010}, @@ -11614,7 +10427,6 @@ date-added = {2020-01-01 21:36:51 +0100}, date-modified = {2020-09-04 09:11:47 +0200}, journal = {J. Chem. Theory Comput.}, - number = {2}, pages = {444--455}, title = {Electronic Excitations of Simple Cyanine Dyes: Reconciling Density Functional and Wave Function Methods}, volume = {7}, @@ -11629,8 +10441,6 @@ issn = {1050-2947, 1094-1622}, journal = {Phys. Rev. A}, language = {en}, - month = jul, - number = {1}, pages = {012518}, title = {Linear Interpolation Method in Ensemble {{Kohn}}-{{Sham}} and Range-Separated Density-Functional Approximations for Excited States}, volume = {92}, @@ -11646,8 +10456,6 @@ issn = {0026-8976, 1362-3028}, journal = {Mol. Phys.}, language = {en}, - month = apr, - number = {7-8}, pages = {968-981}, title = {Combining Linear Interpolation with Extrapolation Methods in Range-Separated Ensemble Density Functional Theory}, volume = {114}, @@ -11663,8 +10471,6 @@ issn = {2469-9926, 2469-9934}, journal = {Phys. Rev. A}, language = {en}, - month = aug, - number = {2}, pages = {022513}, title = {Unified Formulation of Fundamental and Optical Gap Problems in Density-Functional Theory for Ensembles}, volume = {98}, @@ -11679,8 +10485,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = feb, - number = {4}, pages = {3151-3162}, shorttitle = {Towards an Accurate Molecular Orbital Theory for Excited States}, title = {Towards an Accurate Molecular Orbital Theory for Excited States: {{Ethene}}, Butadiene, and Hexatriene}, @@ -11697,8 +10501,6 @@ issn = {1050-2947, 1094-1622}, journal = {Phys. Rev. A}, language = {en}, - month = dec, - number = {6}, title = {Two-Photon Single and Double Ionization of Helium}, volume = {76}, year = {2007}, @@ -11712,8 +10514,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = mar, - number = {11}, pages = {4807-4818}, shorttitle = {The Spin\textendash{}Flip Approach within Time-Dependent Density Functional Theory}, title = {The Spin\textendash{}Flip Approach within Time-Dependent Density Functional Theory: {{Theory}} and Applications to Diradicals}, @@ -11729,8 +10529,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = jan, - number = {2}, pages = {024107}, title = {A General Non-{{Abelian}} Density Matrix Renormalization Group Algorithm with Application to the {{C}} {\textsubscript{2}} Dimer}, volume = {142}, @@ -11744,12 +10542,9 @@ doi = {10.1021/acs.jctc.6b01028}, issn = {1549-9626}, journal = {J. Chem. Theory Comput.}, - month = {Mar}, - number = {4}, pages = {1595--1604}, publisher = {American Chemical Society (ACS)}, title = {Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory}, - url = {http://dx.doi.org/10.1021/acs.jctc.6b01028}, volume = {13}, year = {2017}, Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b01028}} @@ -11762,8 +10557,6 @@ issn = {1549-9618, 1549-9626}, journal = {J. Chem. Theory Comput.}, language = {en}, - month = dec, - number = {12}, pages = {6078-6088}, title = {Size {{Consistent Excited States}} via {{Algorithmic Transformations}} between {{Variational Principles}}}, volume = {13}, @@ -11779,8 +10572,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = aug, - number = {8}, pages = {081101}, shorttitle = {Communication}, title = {Communication: {{A}} Mean Field Platform for Excited State Quantum Chemistry}, @@ -11794,10 +10585,8 @@ date-modified = {2020-01-01 21:36:52 +0100}, doi = {10.1063/1.3256297}, journal = {J. Chem. Phys.}, - number = {17}, pages = {174101}, title = {Block Correlated Coupled Cluster Method with the Complete Active-Space Self-Consistent-Field Reference Function: Applications for Low-Lying Electronic Excited States}, - url = {https://doi.org/10.1063/1.3256297}, volume = {131}, year = {2009}, Bdsk-Url-1 = {https://doi.org/10.1063/1.3256297}} @@ -11810,8 +10599,6 @@ issn = {0026-8976, 1362-3028}, journal = {Mol. Phys.}, language = {en}, - month = jun, - number = {11}, pages = {1453-1465}, title = {{{MRCI}} Study on Spectroscopic and Molecular Properties of {{B}} {\textsuperscript{1}} {{$\Delta$}} {\textsubscript{g}} , , {{C}} {\textsuperscript{1}} {{$\Pi$}} {\textsubscript{g}} , , and 1 {\textsuperscript{1}} {{$\Delta$}} {\textsubscript{u}} Electronic States of the {{C}} {\textsubscript{2}} Radical}, volume = {109}, @@ -11826,8 +10613,6 @@ issn = {0002-7863, 1520-5126}, journal = {J. Am. Chem. Soc.}, language = {en}, - month = oct, - number = {39}, pages = {13770-13778}, 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}}?}, volume = {139}, @@ -11843,8 +10628,6 @@ issn = {1755-4330, 1755-4349}, journal = {Nat. Chem.}, language = {en}, - month = aug, - number = {8}, pages = {608-609}, shorttitle = {Two Electrons from One Photon}, title = {Two Electrons from One Photon: {{Organic}} Solar Cells}, @@ -11881,8 +10664,6 @@ issn = {2469-9950, 2469-9969}, journal = {Phys. Rev. B}, language = {en}, - month = jun, - number = {24}, 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}, @@ -11898,8 +10679,6 @@ issn = {03010104}, journal = {Chem. Phys.}, language = {en}, - month = oct, - number = {1}, pages = {73-83}, title = {Ab Initio Study of the Excited-State Coupled Electron\textendash{}Proton-Transfer Process in the 2-Aminopyridine Dimer}, volume = {294}, @@ -11912,10 +10691,8 @@ date-modified = {2020-01-01 21:36:52 +0100}, doi = {10.1063/1.4941606}, issn = {0021-9606, 1089-7690}, - journal = {The Journal of Chemical Physics}, + journal = {J. Chem. Phys.}, language = {en}, - month = feb, - number = {6}, pages = {064102}, title = {A Time-Dependent Formulation of Multi-Reference Perturbation Theory}, volume = {144}, @@ -11929,12 +10706,9 @@ doi = {10.1016/s0009-2614(00)00276-1}, issn = {0009-2614}, journal = {Chem. Phys. Lett.}, - month = {Apr}, - number = {5-6}, pages = {421--424}, publisher = {Elsevier BV}, title = {An ab initio study of TiC with the diffusion quantum Monte Carlo method}, - url = {http://dx.doi.org/10.1016/S0009-2614(00)00276-1}, volume = {320}, year = {2000}, Bdsk-Url-1 = {http://dx.doi.org/10.1016/S0009-2614(00)00276-1}, @@ -11949,8 +10723,6 @@ issn = {03010104}, journal = {Chem. Phys.}, language = {en}, - month = oct, - number = {1-3}, pages = {39-49}, title = {How Much Double Excitation Character Do the Lowest Excited States of Linear Polyenes Have?}, volume = {329}, @@ -11966,8 +10738,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = aug, - number = {7}, pages = {074107}, title = {Wave Function Methods for Fractional Electrons}, volume = {139}, @@ -11982,11 +10752,9 @@ isbn = {0841216029}, issn = {1947-5918}, journal = {Trans. Metal Sulfur Chem.}, - month = {Nov}, pages = {2--38}, publisher = {American Chemical Society}, title = {Transition Metal Sulfur Chemistry: Biological and Industrial Significance and Key Trends}, - url = {http://dx.doi.org/10.1021/bk-1996-0653.ch001}, year = {1996}, Bdsk-Url-1 = {http://dx.doi.org/10.1021/bk-1996-0653.ch001}} @@ -12007,8 +10775,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = sep, - number = {10}, 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}, @@ -12023,8 +10789,6 @@ issn = {1549-9618, 1549-9626}, journal = {J. Chem. Theory Comput.}, 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}}}, @@ -12040,8 +10804,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = mar, - number = {11}, pages = {114103}, title = {Non-Orthogonal Configuration Interaction for the Calculation of Multielectron Excited States}, volume = {140}, @@ -12066,8 +10828,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = jul, - number = {2}, pages = {1246-1256}, 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}, volume = {93}, @@ -12082,8 +10842,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = aug, - number = {3}, pages = {1486-1501}, shorttitle = {Time-dependent Coupled Cluster Approach}, title = {Time-dependent Coupled Cluster Approach: {{Excitation}} Energy Calculation Using an Orthogonally Spin-adapted Formalism}, @@ -12098,12 +10856,9 @@ doi = {10.1016/j.jms.2004.01.003}, issn = {0022-2852}, journal = {J. Mol. Spec.}, - month = {Apr}, - number = {2}, pages = {137--144}, publisher = {Elsevier BV}, title = {The microwave spectrum of the FeS radical}, - url = {http://dx.doi.org/10.1016/j.jms.2004.01.003}, volume = {224}, year = {2004}, Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.jms.2004.01.003}} @@ -12116,8 +10871,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = sep, - number = {12}, pages = {124108}, title = {Mixed Time-Dependent Density-Functional Theory/Classical Trajectory Surface Hopping Study of Oxirane Photochemistry}, volume = {129}, @@ -12142,8 +10895,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = may, - number = {18}, pages = {8425-8433}, title = {A Long-Range-Corrected Time-Dependent Density Functional Theory}, volume = {120}, @@ -12178,8 +10929,6 @@ 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}, volume = {12}, @@ -12196,8 +10945,6 @@ 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}, volume = {12}, @@ -12213,8 +10960,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = aug, - number = {7}, pages = {074104}, title = {A Novel Density Functional Theory for Atoms, Molecules, and Solids}, volume = {149}, @@ -12230,8 +10975,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = feb, - number = {5}, pages = {054108}, title = {Natural Occupation Numbers in Two-Electron Quantum Rings}, volume = {144}, @@ -12245,12 +10988,9 @@ doi = {10.1063/1.2437215}, issn = {1089-7690}, journal = {J. Chem. Phys.}, - month = {Feb}, - number = {8}, pages = {084102}, publisher = {AIP Publishing}, title = {Optimization of quantum Monte Carlo wave functions by energy minimization}, - url = {http://dx.doi.org/10.1063/1.2437215}, volume = {126}, year = {2007}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2437215}} @@ -12263,8 +11003,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = may, - number = {17}, pages = {174101}, title = {Full Optimization of {{Jastrow}}\textendash{{Slater}} Wave Functions with Application to the First-Row Atoms and Homonuclear Diatomic Molecules}, volume = {128}, @@ -12277,10 +11015,8 @@ 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}, - url = {https://doi.org/10.1063/1.4907589}, volume = {142}, year = {2015}, Bdsk-Url-1 = {https://doi.org/10.1063/1.4907589}, @@ -12303,8 +11039,6 @@ 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}}}, volume = {11}, @@ -12339,12 +11073,9 @@ doi = {10.1103/physrevlett.94.150201}, issn = {1079-7114}, journal = {Phys. Rev. Lett.}, - month = {Apr}, - number = {15}, pages = {150201}, publisher = {American Physical Society (APS)}, title = {Energy and Variance Optimization of Many-Body Wave Functions}, - url = {http://dx.doi.org/10.1103/PhysRevLett.94.150201}, volume = {94}, year = {2005}, Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevLett.94.150201}, @@ -12357,12 +11088,9 @@ doi = {10.1103/physrevlett.98.110201}, issn = {1079-7114}, journal = {Phys. Rev. Lett.}, - month = {Mar}, - number = {11}, pages = {110201}, publisher = {American Physical Society (APS)}, title = {Alleviation of the Fermion-Sign Problem by Optimization of Many-Body Wave Functions}, - url = {http://dx.doi.org/10.1103/PhysRevLett.98.110201}, volume = {98}, year = {2007}, Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevLett.98.110201}, @@ -12377,8 +11105,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = nov, - number = {9}, pages = {4653-4655}, title = {A One-to-one Mapping between One-particle Densities and Some {\emph{n}} -particle Ensembles}, volume = {73}, @@ -12393,8 +11119,6 @@ issn = {0002-7863}, journal = {Journal of the American Chemical Society}, language = {en}, - month = oct, - number = {22}, pages = {6042-6049}, title = {Symmetry Control and Photoinduced Reactions}, volume = {91}, @@ -12409,8 +11133,6 @@ issn = {0031-9007, 1079-7114}, journal = {Phys. Rev. Lett.}, language = {en}, - month = apr, - number = {18}, shorttitle = {Ultranonlocality in {{Time}}-{{Dependent Current}}-{{Density}}-{{Functional Theory}}}, title = {Ultranonlocality in {{Time}}-{{Dependent Current}}-{{Density}}-{{Functional Theory}}: {{Application}} to {{Conjugated Polymers}}}, volume = {88}, @@ -12427,8 +11149,6 @@ issn = {1434-6028, 1434-6036}, journal = {Eur. Phys. J. B}, language = {en}, - month = aug, - number = {8}, shorttitle = {Spectroscopy of the {{Hubbard}} Dimer}, title = {Spectroscopy of the {{Hubbard}} Dimer: The Spectral Potential}, volume = {91}, @@ -12443,8 +11163,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = dec, - number = {23}, pages = {234103}, shorttitle = {Extrapolation to the Complete-Basis-Set Limit and the Implications of Avoided Crossings}, title = {Extrapolation to the Complete-Basis-Set Limit and the Implications of Avoided Crossings: {{The X $\Sigma$1g}}+, {{B $\Delta$1g}}, and {{B}}${'}$ {{$\Sigma$1g}}+ States of {{C2}}}, @@ -12474,8 +11192,6 @@ issn = {1549-9618, 1549-9626}, journal = {J. Chem. Theory Comput.}, language = {en}, - month = jun, - number = {6}, pages = {2598-2610}, title = {Exchange\textendash{{Correlation Functionals}} via {{Local Interpolation}} along the {{Adiabatic Connection}}}, volume = {12}, @@ -12492,8 +11208,6 @@ issn = {1948-7185}, journal = {J. Phys. Chem. Lett.}, language = {en}, - month = jul, - number = {13}, pages = {2799-2805}, title = {Simple {{Fully Nonlocal Density Functionals}} for {{Electronic Repulsion Energy}}}, volume = {8}, @@ -12509,8 +11223,6 @@ 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}, @@ -12527,8 +11239,6 @@ issn = {1948-7185}, journal = {J. Phys. Chem. Lett.}, language = {en}, - month = jun, - number = {11}, pages = {3137-3142}, title = {Restoring {{Size Consistency}} of {{Approximate Functionals Constructed}} from the {{Adiabatic Connection}}}, volume = {9}, @@ -12542,12 +11252,9 @@ doi = {10.1016/s0009-2614(03)00128-3}, issn = {0009-2614}, journal = {Chem. Phys. Lett.}, - month = {Mar}, - number = {3-4}, pages = {412--417}, publisher = {Elsevier BV}, title = {A quantum Monte Carlo study of electron correlation in transition metal oxygen molecules}, - url = {http://dx.doi.org/10.1016/S0009-2614(03)00128-3}, volume = {370}, year = {2003}, Bdsk-Url-1 = {http://dx.doi.org/10.1016/S0009-2614(03)00128-3}, @@ -12560,12 +11267,9 @@ doi = {10.1063/1.2428294}, issn = {1089-7690}, journal = {J. Chem. Phys.}, - month = {Jan}, - number = {3}, pages = {034105}, publisher = {AIP Publishing}, title = {Energetics and dipole moment of transition metal monoxides by quantum Monte Carlo}, - url = {http://dx.doi.org/10.1063/1.2428294}, volume = {126}, year = {2007}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2428294}} @@ -12577,12 +11281,9 @@ doi = {10.1002/qua.24526}, issn = {0020-7608}, journal = {Int. J. Quantum Chem.}, - month = {Aug}, - number = {2}, pages = {94--101}, publisher = {Wiley-Blackwell}, title = {Quantum Monte Carlo forAb Initiocalculations of energy-relevant materials}, - url = {http://dx.doi.org/10.1002/qua.24526}, volume = {114}, year = {2013}, Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.24526}} @@ -12595,7 +11296,6 @@ issn = {00219606}, journal = {J. Chem. Phys.}, language = {en}, - number = {24}, pages = {12191}, title = {Time-Dependent Density Functional Theory Based on a Noncollinear Formulation of the Exchange-Correlation Potential}, volume = {121}, @@ -12610,7 +11310,6 @@ issn = {0020-7608, 1097-461X}, journal = {Int. J. Quantum Chem.}, language = {en}, - number = {12}, pages = {2545-2550}, title = {Use of Noncollinear Exchange-Correlation Potentials in Multiplet Resolutions by Time-Dependent Density Functional Theory}, volume = {106}, @@ -12624,12 +11323,9 @@ doi = {10.1088/1674-0068/24/01/1-3}, issn = {2327-2244}, journal = {Chin. J. Chem. Phys.}, - month = {Feb}, - number = {1}, pages = {1--3}, publisher = {AIP Publishing}, title = {Experimental Determination of the Vibrational Constants of FeS(X5Δ) by Dispersed Fluorescence Spectroscopy}, - url = {http://dx.doi.org/10.1088/1674-0068/24/01/1-3}, volume = {24}, year = {2011}, Bdsk-Url-1 = {http://dx.doi.org/10.1088/1674-0068/24/01/1-3}} @@ -12642,8 +11338,6 @@ issn = {1520-6106, 1520-5207}, journal = {J. Phys. Chem. B}, language = {en}, - month = mar, - number = {8}, pages = {3606-3615}, shorttitle = {Calculating {{Absorption Shifts}} for {{Retinal Proteins}}}, title = {Calculating {{Absorption Shifts}} for {{Retinal Proteins}}: {{Computational Challenges}}}, @@ -12657,7 +11351,6 @@ date-modified = {2020-01-01 21:36:52 +0100}, doi = {10.1021/ct300591z}, journal = {J. Chem. Theory Comput.}, - number = {11}, pages = {4013--4018}, title = {Excited States of Butadiene to Chemical Accuracy: Reconciling Theory and Experiment}, volume = {8}, @@ -12672,8 +11365,6 @@ 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}, @@ -12688,8 +11379,6 @@ 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}, @@ -12703,12 +11392,9 @@ doi = {10.1063/1.1671985}, issn = {1089-7690}, journal = {J. Chem. Phys.}, - month = {Dec}, - number = {12}, pages = {5584--5596}, publisher = {AIP Publishing}, title = {Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. I. The CI Formulation and Studies of Formaldehyde}, - url = {http://dx.doi.org/10.1063/1.1671985}, volume = {51}, year = {1969}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1671985}} @@ -12741,8 +11427,6 @@ issn = {00092614}, journal = {Chem. Phys. Lett.}, language = {en}, - month = feb, - number = {3}, pages = {495-497}, title = {A Theoretical Study of the Excited States of the Nitroxyl Radical ({{HNO}}) via the Equations of Motion Method}, volume = {30}, @@ -12758,8 +11442,6 @@ issn = {0031-9007, 1079-7114}, journal = {Phys. Rev. Lett.}, language = {en}, - month = oct, - number = {19}, pages = {196803}, shorttitle = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}}, title = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}: {{Application}} to {{Silicon Quantum Dots}}}, @@ -12776,8 +11458,6 @@ issn = {0031-9007, 1079-7114}, journal = {Phys. Rev. Lett.}, language = {en}, - month = oct, - number = {19}, pages = {196803}, shorttitle = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}}, title = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}: {{Application}} to {{Silicon Quantum Dots}}}, @@ -12793,8 +11473,6 @@ 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}, @@ -12810,8 +11488,6 @@ 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}}?}, @@ -12827,8 +11503,6 @@ 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}, @@ -12843,12 +11517,9 @@ doi = {10.1002/jcc.20603}, issn = {1096-987X}, journal = {J. Comput. Chem.}, - month = {Feb}, - number = {3}, pages = {703--714}, publisher = {Wiley-Blackwell}, title = {Electronic structures and chemical bonding in diatomic ScX to ZnX (X = S, Se, Te)}, - url = {http://dx.doi.org/10.1002/jcc.20603}, volume = {28}, year = {2007}, Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.20603}} @@ -12860,11 +11531,9 @@ doi = {10.1016/j.cej.2016.05.068}, issn = {1385-8947}, journal = {Chem. Eng. J.}, - month = {Dec}, pages = {251--259}, publisher = {Elsevier BV}, title = {General and facile synthesis of metal sulfide nanostructures: In situ microwave synthesis and application as binder-free cathode for Li-ion batteries}, - url = {http://dx.doi.org/10.1016/j.cej.2016.05.068}, volume = {306}, year = {2016}, Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cej.2016.05.068}} @@ -12879,8 +11548,6 @@ 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}, @@ -12895,8 +11562,6 @@ 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}})}, volume = {393}, @@ -12912,8 +11577,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = sep, - number = {10}, pages = {104114}, title = {Extension of Many-Body Theory and Approximate Density Functionals to Fractional Charges and Fractional Spins}, volume = {139}, @@ -12929,8 +11592,6 @@ issn = {1050-2947, 1094-1622}, journal = {Phys. Rev. A}, language = {en}, - month = oct, - number = {4}, pages = {042501}, title = {Exact and Approximate {{Kohn}}-{{Sham}} Potentials in Ensemble Density-Functional Theory}, volume = {90}, @@ -12946,8 +11607,6 @@ issn = {0031-9007, 1079-7114}, journal = {Phys. Rev. Lett.}, language = {en}, - month = jul, - number = {3}, pages = {033003}, title = {Direct {{Extraction}} of {{Excitation Energies}} from {{Ensemble Density}}-{{Functional Theory}}}, volume = {119}, @@ -12961,12 +11620,9 @@ doi = {10.1063/1.471048}, issn = {1089-7690}, journal = {J. Chem. Phys.}, - month = {Mar}, - number = {10}, pages = {3413--3419}, publisher = {AIP Publishing}, title = {Photoelectron spectroscopy of iron--sulfur cluster anions}, - url = {http://dx.doi.org/10.1063/1.471048}, volume = {104}, year = {1996}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.471048}} @@ -12980,8 +11636,6 @@ issn = {1050-2947, 1094-1622}, journal = {Phys. Rev. A}, language = {en}, - month = sep, - number = {3}, title = {Correlation Energy of Anisotropic Quantum Dots}, volume = {84}, year = {2011}, @@ -12995,8 +11649,6 @@ issn = {1549-9618, 1549-9626}, journal = {J. Chem. Theory Comput.}, language = {en}, - month = aug, - number = {8}, pages = {3719-3726}, title = {Equation of {{Motion Theory}} for {{Excited States}} in {{Variational Monte Carlo}} and the {{Jastrow Antisymmetric Geminal Power}} in {{Hilbert Space}}}, volume = {12}, @@ -13011,10 +11663,8 @@ issn = {1096-987X}, journal = {J. Comput. Chem.}, keywords = {FN-DMC ⋅ barrier heights ⋅ H-transfer reactions ⋅ CCSD(T) ⋅ density functional theory}, - number = {11}, pages = {798--806}, title = {Barrier heights of hydrogen-transfer reactions with diffusion quantum monte carlo method}, - url = {http://dx.doi.org/10.1002/jcc.24750}, volume = {38}, year = {2017}, Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.24750}} @@ -13028,8 +11678,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = sep, - number = {12}, pages = {124103}, title = {Excited States of Methylene from Quantum {{Monte Carlo}}}, volume = {131}, @@ -13044,8 +11692,6 @@ issn = {0002-7863, 1520-5126}, journal = {J. Am. Chem. Soc.}, language = {en}, - month = dec, - number = {49}, pages = {19944-19952}, shorttitle = {Mechanism for {{Singlet Fission}} in {{Pentacene}} and {{Tetracene}}}, title = {Mechanism for {{Singlet Fission}} in {{Pentacene}} and {{Tetracene}}: {{From Single Exciton}} to {{Two Triplets}}}, @@ -13061,8 +11707,6 @@ issn = {0001-4842, 1520-4898}, journal = {Acc. Chem. Res.}, language = {en}, - month = jun, - number = {6}, pages = {1339-1347}, title = {A {{Correlated Electron View}} of {{Singlet Fission}}}, volume = {46}, @@ -13076,12 +11720,9 @@ doi = {10.1063/1.4977727}, issn = {1089-7690}, journal = {J. Chem. Phys.}, - month = {Mar}, - number = {10}, pages = {104102}, publisher = {AIP Publishing}, title = {Incremental full configuration interaction}, - url = {http://dx.doi.org/10.1063/1.4977727}, volume = {146}, year = {2017}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4977727}} @@ -13094,8 +11735,6 @@ issn = {1549-9618, 1549-9626}, journal = {J. Chem. Theory Comput.}, language = {en}, - month = mar, - number = {3}, pages = {1157-1168}, title = {Multiple-{{Resonance Local Wave Functions}} for {{Accurate Excited States}} in {{Quantum Monte Carlo}}}, volume = {12}, @@ -13110,8 +11749,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = dec, - number = {23}, pages = {10180-10189}, shorttitle = {Improving Virtual {{Kohn}}\textendash{{Sham}} Orbitals and Eigenvalues}, title = {Improving Virtual {{Kohn}}\textendash{{Sham}} Orbitals and Eigenvalues: {{Application}} to Excitation Energies and Static Polarizabilities}, @@ -13127,8 +11764,6 @@ issn = {0026-8976, 1362-3028}, journal = {Mol. Phys.}, language = {en}, - month = oct, - number = {7}, pages = {859-868}, title = {Does Density Functional Theory Contribute to the Understanding of Excited States of Unsaturated Organic Compounds?}, volume = {97}, @@ -13144,7 +11779,6 @@ issn = {14639076, 14639084}, journal = {Phys. Chem. Chem. Phys.}, language = {en}, - number = {10}, pages = {2117-2121}, title = {On the Determination of Excitation Energies Using Density Functional Theory}, volume = {2}, @@ -13159,8 +11793,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = dec, - number = {24}, pages = {12697-12699}, title = {Relationship between Long-Range Charge-Transfer Excitation Energy Error and Integer Discontinuity in {{Kohn}}\textendash{{Sham}} Theory}, volume = {119}, @@ -13175,8 +11807,6 @@ issn = {0026-8976, 1362-3028}, journal = {Mol. Phys.}, language = {en}, - month = mar, - number = {5-7}, pages = {1039-1051}, title = {Conical Intersections and Double Excitations in Time-Dependent Density Functional Theory}, volume = {104}, @@ -13203,8 +11833,6 @@ 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}, @@ -13229,7 +11857,6 @@ date-modified = {2020-01-01 21:41:29 +0100}, doi = {10.1021/j100377a012}, journal = {J. Phys. Chem.}, - number = {14}, pages = {5483--5488}, title = {Second-Order Perturbation Theory With a CASSCF Reference Function}, volume = {94}, @@ -13242,7 +11869,6 @@ date-modified = {2020-01-01 21:41:21 +0100}, doi = {10.1063/1.462209}, journal = {J. Chem. Phys.}, - number = {2}, pages = {1218--1226}, title = {Second-Order Perturbation Theory With a Complete Active Space Self-Consistent Field Reference Function}, volume = {96}, @@ -13317,10 +11943,8 @@ eprint = {https://doi.org/10.1021/acs.jctc.8b00591}, 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}, - url = {https://doi.org/10.1021/acs.jctc.8b00591}, volume = {14}, year = {2018}, Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00591}} @@ -13479,7 +12103,6 @@ date-modified = {2019-10-26 21:03:16 +0200}, journal = {Phys. Rev. A}, keywords = {density functional theory; wave functions; exchange interactions (electron); electron correlations}, - number = {6}, pages = {062505}, publisher = {APS}, title = {Long-Range--Short-Range Separation Of The Electron-Electron Interaction In Density-Functional Theory}, @@ -13721,8 +12344,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = dec, - number = {24}, pages = {244105}, shorttitle = {First Order Nonadiabatic Coupling Matrix Elements between Excited States}, title = {First Order Nonadiabatic Coupling Matrix Elements between Excited States: {{Implementation}} and Application at the {{TD}}-{{DFT}} and Pp-{{TDA}} Levels}, @@ -13739,8 +12360,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = feb, - number = {6}, pages = {064114}, title = {First-Order Derivative Couplings between Excited States from Adiabatic {{TDDFT}} Response Theory}, volume = {142}, @@ -13756,8 +12375,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = feb, - number = {6}, pages = {064109}, shorttitle = {Analytic Derivative Couplings in Time-Dependent Density Functional Theory}, title = {Analytic Derivative Couplings in Time-Dependent Density Functional Theory: {{Quadratic}} Response Theory versus Pseudo-Wavefunction Approach}, @@ -13769,7 +12386,6 @@ author = {Di Sabatino,S. and Berger,J. A. and Reining,L. and Romaniello,P.}, doi = {10.1063/1.4926327}, journal = {J. Chem. Phys.}, - number = {2}, pages = {024108}, title = {Reduced density-matrix functional theory: Correlation and spectroscopy}, volume = {143}, @@ -13792,10 +12408,8 @@ doi = {10.1063/1.4963749}, file = {/Users/loos/Zotero/storage/GZA8PHWK/Parker et al. - 2016 - Unphysical divergences in response theory.pdf}, issn = {0021-9606, 1089-7690}, - journal = {The Journal of Chemical Physics}, + journal = {J. Chem. Phys.}, language = {en}, - month = oct, - number = {13}, pages = {134105}, title = {Unphysical Divergences in Response Theory}, volume = {145}, @@ -13878,8 +12492,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = jun, - number = {11}, pages = {7221-7230}, title = {Gaussian-2 Theory for Molecular Energies of First- and Second-row Compounds}, volume = {94}, @@ -13894,8 +12506,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = nov, - number = {17}, pages = {174318}, shorttitle = {Benchmarks of Electronically Excited States}, title = {Benchmarks of Electronically Excited States: {{Basis}} Set Effects on {{CASPT2}} Results}, @@ -13911,8 +12521,6 @@ issn = {0026-8976, 1362-3028}, journal = {Mol. Phys.}, language = {en}, - month = feb, - number = {3-4}, pages = {453-465}, shorttitle = {Basis Set Effects on Coupled Cluster Benchmarks of Electronically Excited States}, title = {Basis Set Effects on Coupled Cluster Benchmarks of Electronically Excited States: {{CC3}}, {{CCSDR}}(3) and {{CC2}}}, @@ -13928,8 +12536,6 @@ issn = {1549-9618, 1549-9626}, journal = {J. Chem. Theory Comput.}, language = {en}, - month = feb, - number = {2}, pages = {627-637}, shorttitle = {Accurate {{Ionization Potentials}} and {{Electron Affinities}} of {{Acceptor Molecules IV}}}, title = {Accurate {{Ionization Potentials}} and {{Electron Affinities}} of {{Acceptor Molecules IV}}: {{Electron}}-{{Propagator Methods}}}, @@ -13945,8 +12551,6 @@ issn = {1549-9618, 1549-9626}, journal = {J. Chem. Theory Comput.}, language = {en}, - month = feb, - number = {2}, pages = {605-614}, shorttitle = {Accurate {{Ionization Potentials}} and {{Electron Affinities}} of {{Acceptor Molecules II}}}, title = {Accurate {{Ionization Potentials}} and {{Electron Affinities}} of {{Acceptor Molecules II}}: {{Non}}-{{Empirically Tuned Long}}-{{Range Corrected Hybrid Functionals}}}, @@ -13962,8 +12566,6 @@ issn = {1549-9618, 1549-9626}, journal = {J. Chem. Theory Comput.}, language = {en}, - month = feb, - number = {2}, pages = {615-626}, shorttitle = {Accurate {{Ionization Potentials}} and {{Electron Affinities}} of {{Acceptor Molecules III}}}, title = {Accurate {{Ionization Potentials}} and {{Electron Affinities}} of {{Acceptor Molecules III}}: {{A Benchmark}} of {{{\emph{GW}}}} {{Methods}}}, @@ -13979,8 +12581,6 @@ issn = {1549-9618, 1549-9626}, journal = {J. Chem. Theory Comput.}, language = {en}, - month = feb, - number = {2}, pages = {635-648}, shorttitle = {{{{\emph{GW}}}} 100}, title = {{{{\emph{GW}}}} 100: {{A Plane Wave Perspective}} for {{Small Molecules}}}, @@ -13996,8 +12596,6 @@ issn = {1549-9618, 1549-9626}, journal = {J. Chem. Theory Comput.}, language = {en}, - month = feb, - number = {2}, pages = {595-604}, title = {Accurate {{Ionization Potentials}} and {{Electron Affinities}} of {{Acceptor Molecules I}}. {{Reference Data}} at the {{CCSD}}({{T}}) {{Complete Basis Set Limit}}}, volume = {12}, @@ -14012,8 +12610,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = nov, - number = {19}, pages = {194105}, title = {Local {{Hamiltonians}} for Quantitative {{Green}}'s Function Embedding Methods}, volume = {141}, @@ -14036,11 +12632,8 @@ issn = {0031-899X}, journal = {Physical Review}, language = {en}, - month = jun, - number = {5}, pages = {1417--1427}, title = {Ground-{State} {Energy} of a {Many}-{Fermion} {System}. {II}}, - url = {https://link.aps.org/doi/10.1103/PhysRev.118.1417}, urldate = {2018-03-12}, volume = {118}, year = {1960}, @@ -14055,8 +12648,6 @@ issn = {0022-2461, 1573-4803}, journal = {J. Mater. Sci.}, language = {en}, - month = nov, - number = {21}, pages = {7447--7471}, title = {Random-Phase Approximation and Its Applications in Computational Chemistry and Materials Science}, volume = {47}, @@ -14071,8 +12662,6 @@ issn = {2469-9950, 2469-9969}, journal = {Phys. Rev. B}, language = {en}, - month = mar, - number = {12}, pages = {121102}, title = {G {{W}} Self-Screening Error and Its Correction Using a Local Density Functional}, volume = {97}, @@ -14087,8 +12676,6 @@ issn = {1098-0121, 1550-235X}, journal = {Phys. Rev. B}, language = {en}, - month = jan, - number = {3}, pages = {035106}, title = {G {{W}} Approximation with Self-Screening Correction}, volume = {85}, @@ -14103,8 +12690,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = jun, - number = {24}, pages = {241101}, shorttitle = {Communication}, title = {Communication: {{The}} Description of Strong Correlation within Self-Consistent {{Green}}'s Function Second-Order Perturbation Theory}, @@ -14120,8 +12705,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = may, - number = {19}, pages = {194108}, title = {Fractional Charge and Spin Errors in Self-Consistent {{Green}}'s Function Theory}, volume = {142}, @@ -14136,8 +12719,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = feb, - number = {5}, pages = {054106}, title = {Self-Consistent Second-Order {{Green}}'s Function Perturbation Theory for Periodic Systems}, volume = {144}, @@ -14165,7 +12746,6 @@ doi = {10.1103/PhysRevB.54.8411}, file = {/Users/loos/Zotero/storage/QZN2CFQX/vonBarth_1996.pdf}, journal = {Phys. Rev. B}, - number = {12}, pages = {8411}, shorttitle = {Self-Consistent {{GW}} 0 Results for the Electron Gas}, title = {Self-Consistent {{GW}} 0 Results for the Electron Gas: {{Fixed}} Screened Potential {{W}} 0 within the Random-Phase Approximation}, @@ -14180,7 +12760,6 @@ doi = {10.1103/PhysRevA.40.4837}, file = {/Users/loos/Zotero/storage/Q9SZH8DT/Casida_1989.pdf}, journal = {Phys. Rev. A}, - number = {9}, pages = {4837--4848}, title = {Physical Interpretation and Assessment of the {{Coulomb}}-Hole and Screened-Exchange Approximation for Molecules}, volume = {40}, @@ -14194,7 +12773,6 @@ doi = {10.1103/PhysRevA.44.5773}, file = {/Users/loos/Zotero/storage/56Z844J7/Casida_1991a.pdf}, journal = {Phys. Rev. A}, - number = {9}, pages = {5773--5783}, shorttitle = {Simplified {{Green}}-Function Approximations}, title = {Simplified {{Green}}-Function Approximations: {{Further}} Assessment of a Polarization Model for Second-Order Calculation of Outer-Valence Ionization Potentials in Molecules}, @@ -14209,7 +12787,6 @@ doi = {10.1002/qua.560400206}, file = {/Users/loos/Zotero/storage/XHIUNWXB/Casida_1991b.pdf}, journal = {Int. J. Quantum Chem.}, - number = {2}, pages = {225--242}, title = {Quasi-Particle Equation from the Configuration-Interaction ({{CI}}) Wave-Function Method}, volume = {40}, @@ -14225,8 +12802,6 @@ 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}, volume = {74}, @@ -14239,7 +12814,6 @@ date-modified = {2018-03-03 16:36:07 +0000}, file = {/Users/loos/Zotero/storage/XEF84BE7/Hernandez_1977.pdf}, journal = {Chem. Phys. Lett.}, - number = {3}, pages = {421--426}, title = {On {{Rayleigh}}-{{Schr{\"o}dinger}} and Green's-Function Calculations of Ionization Potentials and Electron Affinities}, volume = {49}, @@ -14251,7 +12825,6 @@ date-modified = {2018-03-03 16:36:07 +0000}, file = {/Users/loos/Zotero/storage/J4XS8Z9Q/Schone_1998.pdf}, journal = {Phys. Rev. Lett.}, - number = {8}, pages = {1662}, title = {Self-Consistent Calculations of Quasiparticle States in Metals and Semiconductors}, volume = {81}, @@ -14265,8 +12838,6 @@ issn = {00092614}, journal = {Chem. Phys. Lett.}, language = {en}, - month = jul, - number = {2}, pages = {393--398}, title = {Convergence Acceleration of Iterative Sequences. the Case of Scf Iteration}, volume = {73}, @@ -14281,7 +12852,6 @@ issn = {0192-8651, 1096-987X}, journal = {J. Comput. Chem.}, language = {en}, - number = {4}, pages = {556--560}, title = {{{ImprovedSCF}} Convergence Acceleration}, volume = {3}, @@ -14295,8 +12865,6 @@ doi = {10.1088/1367-2630/16/11/113025}, issn = {1367-2630}, journal = {New J. Phys.}, - month = nov, - number = {11}, pages = {113025}, title = {Solution to the Many-Body Problem in One Point}, volume = {16}, @@ -14326,8 +12894,6 @@ issn = {0031-9007}, journal = {Phys. Rev. Lett.}, language = {en}, - month = sep, - number = {13}, pages = {1418--1421}, shorttitle = {First-{{Principles Theory}} of {{Quasiparticles}}}, title = {First-{{Principles Theory}} of {{Quasiparticles}}: {{Calculation}} of {{Band Gaps}} in {{Semiconductors}} and {{Insulators}}}, @@ -14343,8 +12909,6 @@ issn = {0031-899X}, journal = {Phys. Rev.}, language = {en}, - month = feb, - number = {4}, pages = {950--956}, title = {Perturbation {{Theory}} for an {{Infinite Medium}} of {{Fermions}}. {{II}}}, volume = {121}, @@ -14359,8 +12923,6 @@ issn = {0031-9007, 1079-7114}, journal = {Phys. Rev. Lett.}, language = {en}, - month = aug, - number = {8}, pages = {1662--1665}, title = {Self-{{Consistent Calculations}} of {{Quasiparticle States}} in {{Metals}} and {{Semiconductors}}}, volume = {81}, @@ -14384,8 +12946,6 @@ issn = {1050-2947, 1094-1622}, journal = {Phys. Rev. A}, language = {en}, - month = jun, - number = {6}, pages = {062506}, shorttitle = {Adiabatic Connection in Density-Functional Theory}, title = {Adiabatic Connection in Density-Functional Theory: {{Two}} Electrons on the Surface of a Sphere}, @@ -14426,8 +12986,6 @@ issn = {01620134}, journal = {Journal of Inorganic Biochemistry}, language = {en}, - month = sep, - number = {9}, pages = {893--901}, title = {A Theoretical Study of {{Ru}}({{II}}) Polypyridyl {{DNA intercalatorsStructure}} and Electronic Absorption Spectroscopy of [{{Ru}}(Phen)2(Dppz)]2+ and [{{Ru}}(Tap)2(Dppz)]2+ Complexes Intercalated in Guanine\textendash{}cytosine Base Pairs}, volume = {104}, @@ -14443,8 +13001,6 @@ issn = {1549-9618, 1549-9626}, journal = {Journal of Chemical Theory and Computation}, language = {en}, - month = apr, - number = {4}, pages = {1735--1740}, title = {Many-{{Electron Integrals}} over {{Gaussian Basis Functions}}. {{I}}. {{Recurrence Relations}} for {{Three}}-{{Electron Integrals}}}, volume = {12}, @@ -14457,7 +13013,6 @@ date-modified = {2018-02-24 12:51:10 +0000}, file = {/Users/loos/Zotero/storage/DCFUMHWZ/56.pdf}, journal = {The Journal of chemical physics}, - number = {2}, pages = {024103}, shorttitle = {Three-and Four-Electron Integrals Involving {{Gaussian}} Geminals}, title = {Three-and Four-Electron Integrals Involving {{Gaussian}} Geminals: {{Fundamental}} Integrals, Upper Bounds, and Recurrence Relations}, @@ -14489,8 +13044,6 @@ issn = {00092614}, journal = {Chem. Phys. Lett.}, language = {en}, - month = jun, - number = {4-6}, pages = {276--280}, title = {Effect of Ring Strain on Disulfide Electron Attachment}, volume = {458}, @@ -14504,10 +13057,8 @@ doi = {10.1021/jp806465e}, file = {/Users/loos/Zotero/storage/5FHSI4FF/14.pdf}, issn = {1520-6106, 1520-5207}, - journal = {The Journal of Physical Chemistry B}, + journal = {J. Phys. Chem. B}, language = {en}, - month = oct, - number = {43}, pages = {13661--13669}, title = {Factors {{Governing Electron Capture}} by {{Small Disulfide Loops}} in {{Two}}-{{Cysteine Peptides}}}, volume = {112}, @@ -14523,8 +13074,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = dec, - number = {24}, pages = {244102}, title = {Basis Functions for Electronic Structure Calculations on Spheres}, volume = {141}, @@ -14540,7 +13089,6 @@ issn = {1463-9076, 1463-9084}, journal = {Physical Chemistry Chemical Physics}, language = {en}, - number = {5}, pages = {3196--3206}, title = {Chemistry in One Dimension}, volume = {17}, @@ -14556,8 +13104,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = nov, - number = {18}, pages = {181101}, shorttitle = {Communication}, title = {Communication: {{Three}}-Electron Coalescence Points in Two and Three Dimensions}, @@ -14574,8 +13120,6 @@ issn = {01661280}, journal = {Journal of Molecular Structure: THEOCHEM}, language = {en}, - month = apr, - number = {1-3}, pages = {85--91}, shorttitle = {A {{TD}}-{{DFT}} Investigation of {{UV}} Spectra of Pyrano{\"\i}dic Dyes}, title = {A {{TD}}-{{DFT}} Investigation of {{UV}} Spectra of Pyrano{\"\i}dic Dyes: {{A NCM}} vs {{PCM}} Comparison}, @@ -14587,7 +13131,6 @@ author = {Almbladh, C.-O. and Barth, U. Von and Leeuwen, R. Van}, file = {/Users/loos/Zotero/storage/7TN6GPFJ/Almbladh_1999.pdf}, journal = {Int. J. Mod. Phys. B}, - number = {05n06}, pages = {535--541}, title = {Variational Total Energies from {{$\Phi$}}-and {{$\Psi$}}-Derivable Theories}, volume = {13}, @@ -14597,7 +13140,6 @@ author = {Bartlett, Rodney J.}, file = {/Users/loos/Zotero/storage/3MKNT5H6/Bartlett_1981.pdf}, journal = {Annu. Rev. Phys. Chem.}, - number = {1}, pages = {359--401}, title = {Many-Body Perturbation Theory and Coupled Cluster Theory for Electron Correlation in Molecules}, volume = {32}, @@ -14610,8 +13152,6 @@ issn = {1098-0121, 1550-235X}, journal = {Phys. Rev. B}, language = {en}, - month = jul, - number = {4}, shorttitle = {{\emph{Ab Initio}} Calculations of Electronic Excitations}, title = {{\emph{Ab Initio}} Calculations of Electronic Excitations: {{Collapsing}} Spectral Sums}, volume = {82}, @@ -14625,8 +13165,6 @@ issn = {1098-0121, 1550-235X}, journal = {Phys. Rev. B}, language = {en}, - month = feb, - number = {8}, shorttitle = {Efficient {{G W}} Calculations for {{SnO}} 2 , {{ZnO}}, and Rubrene}, title = {Efficient {{G W}} Calculations for {{SnO}} 2 , {{ZnO}}, and Rubrene: {{The}} Effective-Energy Technique}, volume = {85}, @@ -14639,8 +13177,6 @@ file = {/Users/loos/Zotero/storage/QZKHN82B/Berger_2014.pdf}, issn = {1367-2630}, journal = {New J. Phys.}, - month = nov, - number = {11}, pages = {119601}, shorttitle = {Erratum}, title = {Erratum: {{Solution}} to the Many-Body Problem in One Point ( {{{\emph{New J}}}}{\emph{. }}{{{\emph{Phys}}}}{\emph{.}} {\textbf{16}} 113025)}, @@ -14655,8 +13191,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = jan, - number = {3}, pages = {034109}, title = {{{{\emph{GW}}}} and {{Bethe}}-{{Salpeter}} Study of Small Water Clusters}, volume = {144}, @@ -14670,8 +13204,6 @@ issn = {1549-9618, 1549-9626}, journal = {J. Chem. Theory Comput.}, language = {en}, - month = mar, - number = {3}, pages = {1212--1218}, title = {Fast and {{Accurate Electronic Excitations}} in {{Cyanines}} with the {{Many}}-{{Body Bethe}}\textendash{}{{Salpeter Approach}}}, volume = {10}, @@ -14685,8 +13217,6 @@ issn = {0031-9007, 1079-7114}, journal = {Phys. Rev. Lett.}, language = {en}, - month = oct, - number = {17}, title = {G {{W Approximation}} of the {{Many}}-{{Body Problem}} and {{Changes}} in the {{Particle Number}}}, volume = {103}, year = {2009}, @@ -14699,8 +13229,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = may, - number = {19}, pages = {194107}, title = {Ionization Energy of Atoms Obtained from {{{\emph{GW}}}} Self-Energy or from Random Phase Approximation Total Energies}, volume = {136}, @@ -14714,8 +13242,6 @@ issn = {1549-9618, 1549-9626}, journal = {J. Chem. Theory Comput.}, language = {en}, - month = jan, - number = {1}, pages = {324--329}, title = {Benchmarking the {{Starting Points}} of the {{{\emph{GW}}}} {{Approximation}} for {{Molecules}}}, volume = {9}, @@ -14729,8 +13255,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = dec, - number = {23}, pages = {234110}, title = {Optimized Virtual Orbital Subspace for Faster {{GW}} Calculations in Localized Basis}, volume = {145}, @@ -14745,8 +13269,6 @@ issn = {1098-0121, 1550-235X}, journal = {Phys. Rev. B}, language = {en}, - month = aug, - number = {8}, pages = {081102(R)}, shorttitle = {Unified Description of Ground and Excited States of Finite Systems}, title = {Unified Description of Ground and Excited States of Finite Systems: {{The}} Self-Consistent {{G W}} Approach}, @@ -14762,8 +13284,6 @@ issn = {1098-0121, 1550-235X}, journal = {Phys. Rev. B}, language = {en}, - month = aug, - number = {7}, pages = {075105}, shorttitle = {Self-Consistent {{G W}}}, title = {Self-Consistent {{G W}} : {{All}}-Electron Implementation with Localized Basis Functions}, @@ -14802,8 +13322,6 @@ issn = {1098-0121, 1550-235X}, journal = {Phys. Rev. B}, language = {en}, - month = may, - number = {19}, pages = {195102}, title = {Variational Energy Functionals Tested on Atoms}, volume = {69}, @@ -14817,8 +13335,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = apr, - number = {15}, pages = {6826--6831}, title = {Variational Second-Order {{M{\o}ller}}\textendash{}{{Plesset}} Theory Based on the {{Luttinger}}\textendash{}{{Ward}} Functional}, volume = {120}, @@ -14832,7 +13348,6 @@ issn = {0020-7608, 1097-461X}, journal = {Int. J. Quantum Chem.}, language = {en}, - number = {5}, pages = {512--519}, title = {Variational Energy Functionals of the {{Green}} Function Tested on Molecules}, volume = {101}, @@ -14846,8 +13361,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = apr, - number = {16}, pages = {164102}, title = {Self-Consistent Solution of the {{Dyson}} Equation for Atoms and Molecules within a Conserving Approximation}, volume = {122}, @@ -14859,10 +13372,8 @@ doi = {10.1002/wcms.38}, file = {/Users/loos/Zotero/storage/RQLPMH6E/Danovich_2011.pdf}, issn = {17590876}, - journal = {Wiley Interdiscip. Rev. Comput. Mol. Sci.}, + journal = {WIREs Comput. Mol. Sci.}, language = {en}, - month = may, - number = {3}, pages = {377--387}, shorttitle = {Green's Function Methods for Calculating Ionization Potentials, Electron Affinities, and Excitation Energies}, title = {Green's Function Methods for Calculating Ionization Potentials, Electron Affinities, and Excitation Energies: {{GF}} Methods for Calculating {{IPs}}, {{EAs}}, and Excitation Energies}, @@ -14875,10 +13386,8 @@ doi = {10.1002/wcms.1206}, file = {/Users/loos/Zotero/storage/ZGBF293U/Dreuw_2015.pdf}, issn = {17590876}, - journal = {Wiley Interdiscip. Rev. Comput. Mol. Sci.}, + journal = {WIREs Comput. Mol. Sci.}, language = {en}, - month = jan, - number = {1}, pages = {82--95}, title = {The Algebraic Diagrammatic Construction Scheme for the Polarization Propagator for the Calculation of Excited States}, volume = {5}, @@ -14901,8 +13410,6 @@ issn = {0031-9007, 1079-7114}, journal = {Phys. Rev. Lett.}, language = {en}, - month = sep, - number = {12}, pages = {126406}, shorttitle = {All-{{Electron Self}}-{{Consistent G W Approximation}}}, title = {All-{{Electron Self}}-{{Consistent G W Approximation}}: {{Application}} to {{Si}}, {{MnO}}, and {{NiO}}}, @@ -14928,8 +13435,6 @@ issn = {0031-9007, 1079-7114}, journal = {Phys. Rev. Lett.}, language = {en}, - month = oct, - number = {16}, shorttitle = {Valence {{Electron Photoemission Spectrum}} of {{Semiconductors}}}, title = {Valence {{Electron Photoemission Spectrum}} of {{Semiconductors}}: {{{\emph{Ab Initio}}}} {{Description}} of {{Multiple Satellites}}}, volume = {107}, @@ -14944,8 +13449,6 @@ issn = {0031-9007, 1079-7114}, journal = {Phys. Rev. Lett.}, language = {en}, - month = jun, - number = {22}, pages = {226402}, title = {Quasiparticle {{Self}}-{{Consistent G W Theory}}}, volume = {96}, @@ -14958,8 +13461,6 @@ file = {/Users/loos/Zotero/storage/C9SZ4GHZ/Hattig_2002.pdf}, issn = {14639076, 14639084}, journal = {Phys. Chem. Chem. Phys.}, - month = may, - number = {11}, pages = {2111--2118}, title = {Implementation of {{RI}}-{{CC2}} Triplet Excitation Energies with an Application to Trans-Azobenzene}, volume = {4}, @@ -14973,8 +13474,6 @@ issn = {1098-0121, 1550-235X}, journal = {Phys. Rev. B}, language = {en}, - month = may, - number = {19}, shorttitle = {Correlation Energy Functional within the {{G W}} -{{RPA}}}, title = {Correlation Energy Functional within the {{G W}} -{{RPA}}: {{Exact}} Forms, Approximate Forms, and Challenges}, volume = {81}, @@ -14988,8 +13487,6 @@ issn = {1098-0121, 1550-235X}, journal = {Phys. Rev. B}, language = {en}, - month = mar, - number = {12}, title = {Efficient Dielectric Matrix Calculations Using the {{Lanczos}} Algorithm for Fast Many-Body {{G}} 0 {{W}} 0 Implementations}, volume = {91}, year = {2015}, @@ -15002,8 +13499,6 @@ issn = {1549-9618, 1549-9626}, journal = {J. Chem. Theory Comput.}, language = {en}, - month = nov, - number = {11}, pages = {5152--5160}, shorttitle = {Off-{{Diagonal Self}}-{{Energy Terms}} and {{Partially Self}}-{{Consistency}} in {{{\emph{GW}}}} {{Calculations}} for {{Single Molecules}}}, title = {Off-{{Diagonal Self}}-{{Energy Terms}} and {{Partially Self}}-{{Consistency}} in {{{\emph{GW}}}} {{Calculations}} for {{Single Molecules}}: {{Efficient Implementation}} and {{Quantitative Effects}} on {{Ionization Potentials}}}, @@ -15018,8 +13513,6 @@ issn = {1549-9618, 1549-9626}, journal = {J. Chem. Theory Comput.}, language = {en}, - month = jun, - number = {6}, pages = {2528--2541}, title = {Quasi-{{Particle Self}}-{{Consistent}} {{{\emph{GW}}}} for {{Molecules}}}, volume = {12}, @@ -15033,8 +13526,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = may, - number = {19}, pages = {194108}, title = {An Assessment of Low-Lying Excitation Energies and Triplet Instabilities of Organic Molecules with an {\emph{Ab Initio}} {{Bethe}}-{{Salpeter}} Equation Approach and the {{Tamm}}-{{Dancoff}} Approximation}, volume = {146}, @@ -15049,8 +13540,6 @@ issn = {1098-0121, 1550-235X}, journal = {Phys. Rev. B}, language = {en}, - month = jul, - number = {3}, pages = {035120}, shorttitle = {Renormalized Second-Order Perturbation Theory for the Electron Correlation Energy}, title = {Renormalized Second-Order Perturbation Theory for the Electron Correlation Energy: {{Concept}}, Implementation, and Benchmarks}, @@ -15065,8 +13554,6 @@ issn = {1948-7185}, journal = {J. Phys. Chem. Lett.}, language = {en}, - month = jul, - number = {14}, pages = {3223--3227}, title = {Accurate {{Quasiparticle Spectra}} from the {{T}}-{{Matrix Self}}-{{Energy}} and the {{Particle}}\textendash{}{{Particle Random Phase Approximation}}}, volume = {8}, @@ -15080,8 +13567,6 @@ issn = {1098-0121, 1550-235X}, journal = {Phys. Rev. B}, language = {en}, - month = oct, - number = {15}, title = {{{GW}} + {{T}} Theory of Excited Electron Lifetimes in Metals}, volume = {72}, year = {2005}, @@ -15094,8 +13579,6 @@ issn = {1549-9618, 1549-9626}, journal = {J. Chem. Theory Comput.}, language = {en}, - month = oct, - number = {10}, pages = {4997--5003}, title = {Stochastic {{GW Calculations}} for {{Molecules}}}, volume = {13}, @@ -15109,8 +13592,6 @@ issn = {0031-9007, 1079-7114}, journal = {Phys. Rev. Lett.}, language = {en}, - month = may, - number = {19}, title = {Many-{{Body Approximation Scheme}} beyond {{GW}}}, volume = {92}, year = {2004}, @@ -15123,8 +13604,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = nov, - number = {17}, pages = {174110}, title = {Benchmark Tests and Spin Adaptation for the Particle-Particle Random Phase Approximation}, volume = {139}, @@ -15138,8 +13617,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = apr, - number = {16}, pages = {164111}, title = {Stochastic Evaluation of Second-Order {{Dyson}} Self-Energies}, volume = {138}, @@ -15150,10 +13627,8 @@ author = {Leng, Xia and Jin, Fan and Wei, Min and Ma, Yuchen}, doi = {10.1002/wcms.1265}, issn = {17590876}, - journal = {Wiley Interdiscip. Rev. Comput. Mol. Sci.}, + journal = {WIREs Comput. Mol. Sci.}, language = {en}, - month = sep, - number = {5}, pages = {532--550}, shorttitle = {{{GW}} Method and {{Bethe}}-{{Salpeter}} Equation for Calculating Electronic Excitations}, title = {{{GW}} Method and {{Bethe}}-{{Salpeter}} Equation for Calculating Electronic Excitations: {{GW}} Method and {{Bethe}}-{{Salpeter}} Equation}, @@ -15169,8 +13644,6 @@ issn = {1098-0121, 1550-235X}, journal = {Phys. Rev. B}, language = {en}, - month = nov, - number = {20}, pages = {205415}, shorttitle = {All-Electron {{G W}} Methods Implemented in Molecular Orbital Space}, title = {All-Electron {{G W}} Methods Implemented in Molecular Orbital Space: {{Ionization}} Energy and Electron Affinity of Conjugated Molecules}, @@ -15182,7 +13655,6 @@ author = {Knowles, P. J. and Somasundram, K. and Handy, N. C. and Hirao, K.}, file = {/Users/loos/Zotero/storage/KGTI53ND/Knowles_1985.pdf}, journal = {Chem. Phys. Lett.}, - number = {1}, pages = {8--12}, title = {The Calculation of Higher-Order Energies in the Many-Body Perturbation Theory Series}, volume = {113}, @@ -15192,7 +13664,6 @@ author = {Knowles, Peter J. and Handy, Nicholas C.}, file = {/Users/loos/Zotero/storage/XWJJMYAA/Knowles_1989.pdf}, journal = {Comput. Phys. Commun.}, - number = {1}, pages = {75--83}, title = {A Determinant Based Full Configuration Interaction Program}, volume = {54}, @@ -15206,8 +13677,6 @@ issn = {1098-0121, 1550-235X}, journal = {Phys. Rev. B}, language = {en}, - month = apr, - number = {15}, pages = {155417}, title = {Fully Self-Consistent {{G W}} and Quasiparticle Self-Consistent {{G W}} for Molecules}, volume = {89}, @@ -15222,8 +13691,6 @@ issn = {0031-9007, 1079-7114}, journal = {Phys. Rev. Lett.}, language = {en}, - month = aug, - number = {12}, pages = {126401}, shorttitle = {Band-{{Gap Problem}} in {{Semiconductors Revisited}}}, title = {Band-{{Gap Problem}} in {{Semiconductors Revisited}}: {{Effects}} of {{Core States}} and {{Many}}-{{Body Self}}-{{Consistency}}}, @@ -15237,8 +13704,6 @@ file = {/Users/loos/Zotero/storage/RP3LEGVA/Lani_2012.pdf}, issn = {1367-2630}, journal = {New J. Phys.}, - month = jan, - number = {1}, pages = {013056}, shorttitle = {Approximations for Many-Body {{Green}}'s Functions}, title = {Approximations for Many-Body {{Green}}'s Functions: Insights from the Fundamental Equations}, @@ -15254,8 +13719,6 @@ issn = {0031-9007, 1079-7114}, journal = {Phys. Rev. Lett.}, language = {en}, - month = apr, - number = {16}, pages = {163001}, title = {Helium {{Atom Excitations}} by the {{G W}} and {{Bethe}}-{{Salpeter Many}}-{{Body Formalism}}}, volume = {118}, @@ -15270,8 +13733,6 @@ issn = {1098-0121, 1550-235X}, journal = {Phys. Rev. B}, language = {en}, - month = dec, - number = {24}, pages = {245134}, title = {Analysis of Exact Vertex Function for Improving on the {{GW $\Gamma$}} Scheme for First-Principles Calculation of Electron Self-Energy}, volume = {84}, @@ -15282,7 +13743,6 @@ author = {Mahan, G. D. and Sernelius, B. E.}, file = {/Users/loos/Zotero/storage/IUL4DA6H/Mahan_1989.pdf}, journal = {Phys. Rev. Lett.}, - number = {23}, pages = {2718}, title = {Electron-Electron Interactions and the Bandwidth of Metals}, volume = {62}, @@ -15295,8 +13755,6 @@ issn = {0026-8976, 1362-3028}, journal = {Mol. Phys.}, language = {en}, - month = feb, - number = {4}, pages = {593--602}, title = {Quasidegenerate Second-Order Perturbation Corrections to Single-Excitation Configuration Interaction}, volume = {96}, @@ -15309,7 +13767,6 @@ doi = {10.1103/PhysRev.139.A796}, file = {/Users/loos/Zotero/storage/ZGMCVKPC/Hedin_1965.pdf}, journal = {Phys. Rev.}, - number = {3A}, pages = {A796}, title = {New Method for Calculating the One-Particle {{Green}}'s Function with Application to the Electron-Gas Problem}, volume = {139}, @@ -15324,8 +13781,6 @@ issn = {01928651}, journal = {J. Comput. Chem.}, language = {en}, - month = oct, - number = {27}, pages = {2447--2453}, shorttitle = {Explicitly Correlated Frequency-Independent Second-Order Green's Function for Accurate Ionization Energies}, title = {Explicitly Correlated Frequency-Independent Second-Order Green's Function for Accurate Ionization Energies}, @@ -15341,8 +13796,6 @@ issn = {1098-0121, 1550-235X}, journal = {Phys. Rev. B}, language = {en}, - month = apr, - number = {16}, pages = {165110}, title = {Static Correlation and Electron Localization in Molecular Dimers from the Self-Consistent {{RPA}} and {{G W}} Approximation}, volume = {91}, @@ -15353,7 +13806,6 @@ author = {Steinbeck, L. and Rubio, A. and Reining, L. and Torrent, M. and White, I. D. and Godby, R. W.}, file = {/Users/loos/Zotero/storage/4VL6BH4F/Steinbeck_2000.pdf}, journal = {Comput. Phys. Commun.}, - number = {1-3}, pages = {105--118}, title = {Enhancements to the {{GW}} Space-Time Method}, volume = {125}, @@ -15363,7 +13815,6 @@ author = {Hindgren, M. and Almbladh, C.-O.}, file = {/Users/loos/Zotero/storage/V2CSCPQJ/Hindgren_1997.pdf}, journal = {Phys. Rev. B}, - number = {20}, pages = {12832}, shorttitle = {Improved Local-Field Corrections to the {{G}} 0 {{W}} Approximation in Jellium}, title = {Improved Local-Field Corrections to the {{G}} 0 {{W}} Approximation in Jellium: {{Importance}} of Consistency Relations}, @@ -15377,8 +13828,6 @@ issn = {1549-9618, 1549-9626}, journal = {J. Chem. Theory Comput.}, language = {en}, - month = apr, - number = {4}, pages = {1595--1606}, title = {General-{{Order Many}}-{{Body Green}}'s {{Function Method}}}, volume = {11}, @@ -15392,8 +13841,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = jul, - number = {4}, pages = {044108}, shorttitle = {One-Particle Many-Body {{Green}}'s Function Theory}, title = {One-Particle Many-Body {{Green}}'s Function Theory: {{Algebraic}} Recursive Definitions, Linked-Diagram Theorem, Irreducible-Diagram Theorem, and General-Order Algorithms}, @@ -15408,8 +13855,6 @@ issn = {1549-9618, 1549-9626}, journal = {J. Chem. Theory Comput.}, language = {en}, - month = feb, - number = {2}, pages = {877--883}, title = {Assessing {{{\emph{GW}}}} {{Approaches}} for {{Predicting Core Level Binding Energies}}}, volume = {14}, @@ -15423,8 +13868,6 @@ issn = {1050-2947, 1094-1622}, journal = {Phys. Rev. A}, language = {en}, - month = sep, - number = {3}, title = {Exchange-Correlation Energy from Pairing Matrix Fluctuation and the Particle-Particle Random-Phase Approximation}, volume = {88}, year = {2013}, @@ -15437,8 +13880,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = may, - number = {18}, pages = {18A511}, title = {Exchange-Correlation Energy from Pairing Matrix Fluctuation and the Particle-Particle Random Phase Approximation}, volume = {140}, @@ -15452,8 +13893,6 @@ issn = {1549-9618, 1549-9626}, journal = {J. Chem. Theory Comput.}, language = {en}, - month = jan, - number = {1}, pages = {232--246}, shorttitle = {The {{{\emph{GW}}}} -{{Method}} for {{Quantum Chemistry Applications}}}, title = {The {{{\emph{GW}}}} -{{Method}} for {{Quantum Chemistry Applications}}: {{Theory}} and {{Implementation}}}, @@ -15468,8 +13907,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = oct, - number = {14}, pages = {6402--6410}, shorttitle = {Electron Excitation Energies Using a Consistent Third-Order Propagator Approach}, title = {Electron Excitation Energies Using a Consistent Third-Order Propagator Approach: {{Comparison}} with Full Configuration Interaction and Coupled Cluster Results}, @@ -15484,8 +13921,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = oct, - number = {14}, pages = {144115}, title = {Molecular Ionization Energies and Ground- and Ionic-State Properties Using a Non-{{Dyson}} Electron Propagator Approach}, volume = {123}, @@ -15499,8 +13934,6 @@ issn = {03010104}, journal = {Chem. Phys.}, language = {en}, - month = oct, - number = {1-3}, pages = {1--10}, title = {Algebraic-Diagrammatic Construction Propagator Approach to Molecular Response Properties}, volume = {329}, @@ -15514,8 +13947,6 @@ issn = {1098-0121, 1550-235X}, journal = {Phys. Rev. B}, language = {en}, - month = may, - number = {20}, title = {Optimal Representation of the Polarization Propagator for Large-Scale {{G W}} Calculations}, volume = {79}, year = {2009}, @@ -15528,8 +13959,6 @@ issn = {1098-0121, 1550-235X}, journal = {Phys. Rev. B}, language = {en}, - month = may, - number = {20}, title = {Optical Excitations in Organic Molecules, Clusters, and Defects Studied by First-Principles {{Green}}'s Function Methods}, volume = {73}, year = {2006}, @@ -15542,8 +13971,6 @@ issn = {1089-5639, 1520-5215}, journal = {J. Phys. Chem. A}, language = {en}, - month = jul, - number = {26}, pages = {4514--4525}, shorttitle = {Comparison between {{{\emph{GW}}}} and {{Wave}}-{{Function}}-{{Based Approaches}}}, title = {Comparison between {{{\emph{GW}}}} and {{Wave}}-{{Function}}-{{Based Approaches}}: {{Calculating}} the {{Ionization Potential}} and {{Electron Affinity}} for {{1D Hubbard Chains}}}, @@ -15558,8 +13985,6 @@ issn = {1549-9618, 1549-9626}, journal = {J. Chem. Theory Comput.}, language = {en}, - month = feb, - number = {2}, pages = {527--542}, shorttitle = {Comparison between the {{Bethe}}\textendash{}{{Salpeter Equation}} and {{Configuration Interaction Approaches}} for {{Solving}} a {{Quantum Chemistry Problem}}}, title = {Comparison between the {{Bethe}}\textendash{}{{Salpeter Equation}} and {{Configuration Interaction Approaches}} for {{Solving}} a {{Quantum Chemistry Problem}}: {{Calculating}} the {{Excitation Energy}} for {{Finite 1D Hubbard Chains}}}, @@ -15574,8 +13999,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = oct, - number = {15}, pages = {154111}, shorttitle = {The Self-Energy beyond {{GW}}}, title = {The Self-Energy beyond {{GW}}: {{Local}} and Nonlocal Vertex Corrections}, @@ -15591,8 +14014,6 @@ issn = {2469-9950, 2469-9969}, journal = {Phys. Rev. B}, language = {en}, - month = jul, - number = {4}, pages = {045124}, shorttitle = {Self-Consistent {{Dyson}} Equation and Self-Energy Functionals}, title = {Self-Consistent {{Dyson}} Equation and Self-Energy Functionals: {{An}} Analysis and Illustration on the Example of the {{Hubbard}} Atom}, @@ -15607,8 +14028,6 @@ issn = {0031-9007, 1079-7114}, journal = {Phys. Rev. Lett.}, language = {en}, - month = nov, - number = {22}, title = {Inclusion of {{Vertex Corrections}} in the {{Self}}-{{Consistent Calculation}} of {{Quasiparticles}} in {{Metals}}}, volume = {87}, year = {2001}, @@ -15621,8 +14040,6 @@ issn = {0163-1829, 1095-3795}, journal = {Phys. Rev. B}, language = {en}, - month = may, - number = {19}, title = {Many-Body Properties of a Spherical Two-Dimensional Electron Gas}, volume = {65}, year = {2002}, @@ -15635,8 +14052,6 @@ issn = {01675729}, journal = {Surf. Sci. Rep.}, language = {en}, - month = may, - number = {5}, pages = {159--217}, title = {Multielectron Bubbles in Helium as a Paradigm for Studying Electrons on Surfaces with Curvature}, volume = {62}, @@ -15647,7 +14062,6 @@ author = {Holm, Bengt and {von Barth}, Ulf}, file = {/Users/loos/Zotero/storage/F8I9X5AH/Holm_1998.pdf}, journal = {Phys. Rev. B}, - number = {4}, pages = {2108}, title = {Fully Self-Consistent {{GW}} Self-Energy of the Electron Gas}, volume = {57}, @@ -15657,7 +14071,6 @@ author = {Schindlmayr, Arno and Godby, Rex William}, file = {/Users/loos/Zotero/storage/S32MIQEF/Schindlmayr_1998b.pdf}, journal = {Phys. Rev. Lett.}, - number = {8}, pages = {1702}, title = {Systematic Vertex Corrections through Iterative Solution of {{Hedin}}'s Equations beyond the {{GW}} Approximation}, volume = {80}, @@ -15671,8 +14084,6 @@ issn = {1098-0121, 1550-235X}, journal = {Phys. Rev. B}, language = {en}, - month = feb, - number = {7}, pages = {075104}, title = {Analytic Evaluation of the Electronic Self-Energy in the {{G W}} Approximation for Two Electrons on a Sphere}, volume = {87}, @@ -15683,7 +14094,6 @@ author = {Schirmer, J. and Cederbaum, L. S. and Walter, O.}, file = {/Users/loos/Zotero/storage/4JXGCNBC/Schirmer_1983.pdf}, journal = {Phys. Rev. A}, - number = {3}, pages = {1237}, title = {New Approach to the One-Particle {{Green}}'s Function for Finite {{Fermi}} Systems}, volume = {28}, @@ -15696,8 +14106,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = jun, - number = {24}, pages = {11449--11464}, title = {Intermediate State Representation Approach to Physical Properties of Electronically Excited Molecules}, volume = {120}, @@ -15712,8 +14120,6 @@ issn = {1549-9618, 1549-9626}, journal = {J. Chem. Theory Comput.}, language = {en}, - month = dec, - number = {12}, pages = {5665--5687}, shorttitle = {{{{\emph{GW}}}} 100}, title = {{{{\emph{GW}}}} 100: {{Benchmarking}} {{{\emph{G}}}}{\textsubscript{0}}{{{\emph{W}}}}{\textsubscript{0}} for {{Molecular Systems}}}, @@ -15728,8 +14134,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = oct, - number = {8}, pages = {5826--5837}, title = {A Comparison between the {{Mo}}/Ller\textendash{}{{Plesset}} and {{Green}}'s Function Perturbative Approaches to the Calculation of the Correlation Energy in the Many-electron Problem}, volume = {93}, @@ -15742,8 +14146,6 @@ file = {/Users/loos/Zotero/storage/A2TAP2VH/Stan_2006.pdf}, issn = {0295-5075, 1286-4854}, journal = {Europhys. Lett. EPL}, - month = oct, - number = {2}, pages = {298--304}, title = {Fully Self-Consistent {{{\emph{GW}}}} Calculations for Atoms and Molecules}, volume = {76}, @@ -15758,8 +14160,6 @@ issn = {1098-0121, 1550-235X}, journal = {Phys. Rev. B}, language = {en}, - month = aug, - number = {8}, pages = {081104}, shorttitle = {Beyond the {{G W}} Approximation}, title = {Beyond the {{G W}} Approximation: {{A}} Second-Order Screened Exchange Correction}, @@ -15774,8 +14174,6 @@ issn = {0031-9007, 1079-7114}, journal = {Phys. Rev. Lett.}, language = {en}, - month = aug, - number = {7}, shorttitle = {Breaking the {{Theoretical Scaling Limit}} for {{Predicting Quasiparticle Energies}}}, title = {Breaking the {{Theoretical Scaling Limit}} for {{Predicting Quasiparticle Energies}}: {{The Stochastic G W Approach}}}, volume = {113}, @@ -15789,8 +14187,6 @@ issn = {1549-9618, 1549-9626}, journal = {J. Chem. Theory Comput.}, language = {en}, - month = nov, - number = {11}, pages = {5396--5403}, title = {Stochastic {{Self}}-{{Consistent Second}}-{{Order Green}}'s {{Function Method}} for {{Correlation Energies}} of {{Large Electronic Systems}}}, volume = {13}, @@ -15802,10 +14198,8 @@ doi = {10.1002/wcms.1116}, file = {/Users/loos/Zotero/storage/46YWTF9F/Ortiz_2013.pdf}, issn = {17590876}, - journal = {Wiley Interdiscip. Rev. Comput. Mol. Sci.}, + journal = {WIREs Comput. Mol. Sci.}, language = {en}, - month = mar, - number = {2}, pages = {123--142}, shorttitle = {Electron Propagator Theory}, title = {Electron Propagator Theory: An Approach to Prediction and Interpretation in Quantum Chemistry: {{Electron}} Propagator Theory}, @@ -15820,8 +14214,6 @@ issn = {0031-9007, 1079-7114}, journal = {Phys. Rev. Lett.}, language = {en}, - month = nov, - number = {20}, title = {Vertex {{Corrections}} for {{Positive}}-{{Definite Spectral Functions}} of {{Simple Metals}}}, volume = {117}, year = {2016}, @@ -15834,8 +14226,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = sep, - number = {12}, pages = {121101}, shorttitle = {Communication}, title = {Communication: {{Explicitly}} Correlated Formalism for Second-Order Single-Particle {{Green}}'s Function}, @@ -15850,8 +14240,6 @@ issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, - month = sep, - number = {10}, pages = {104112}, title = {Equivalence of Particle-Particle Random Phase Approximation Correlation Energy and Ladder-Coupled-Cluster Doubles}, volume = {139}, @@ -15863,7 +14251,6 @@ date-modified = {2018-07-05 09:39:07 +0000}, doi = {10.1088/1367-2630/17/9/093045}, journal = {New J. Phys.}, - number = {9}, pages = {093045}, title = {Unphysical and physical solutions in many-body theories: from weak to strong correlation}, volume = {17}, @@ -15873,7 +14260,6 @@ @article{Tarantino_2018, author = {Walter Tarantino and Bernardo S Mendoza and Pina Romaniello and J A Berger and Lucia Reining}, journal = {J. Phys.: Condensed Matter}, - number = {13}, pages = {135602}, title = {Many-body perturbation theory and non-perturbative approaches: screened interaction as the key ingredient}, volume = {30}, @@ -15882,9 +14268,7 @@ @article{Kozik_2014, author = {Kozik, Evgeny and Ferrero, Michel and Georges, Antoine}, doi = {10.1103/PhysRevLett.114.156402}, - issue = {15}, journal = {Phys. Rev. Lett.}, - month = {Apr}, numpages = {5}, pages = {156402}, publisher = {American Physical Society}, @@ -15896,9 +14280,7 @@ @article{Schaefer_2013, author = {Sch\"afer, T. and Rohringer, G. and Gunnarsson, O. and Ciuchi, S. and Sangiovanni, G. and Toschi, A.}, doi = {10.1103/PhysRevLett.110.246405}, - issue = {24}, journal = {Phys. Rev. Lett.}, - month = {Jun}, numpages = {5}, pages = {246405}, publisher = {American Physical Society}, @@ -15910,14 +14292,11 @@ @article{Schaefer_2016, author = {Sch\"afer, T. and Ciuchi, S. and Wallerberger, M. and Thunstr\"om, P. and Gunnarsson, O. and Sangiovanni, G. and Rohringer, G. and Toschi, A.}, doi = {10.1103/PhysRevB.94.235108}, - issue = {23}, journal = {Phys. Rev. B}, - month = {Dec}, numpages = {25}, pages = {235108}, publisher = {American Physical Society}, title = {Nonperturbative landscape of the Mott-Hubbard transition: Multiple divergence lines around the critical endpoint}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.94.235108}, volume = {94}, year = {2016}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.94.235108}, @@ -15928,10 +14307,8 @@ author = {Riccardo Rossi and F{\'e}lix Werner}, date-modified = {2018-07-18 13:15:08 +0000}, journal = {J. Phys. A: Math. Theor.}, - number = {48}, pages = {485202}, title = {Skeleton series and multivaluedness of the self-energy functional in zero space-time dimensions}, - url = {http://stacks.iop.org/1751-8121/48/i=48/a=485202}, volume = {48}, year = {2015}, Bdsk-Url-1 = {http://stacks.iop.org/1751-8121/48/i=48/a=485202}} @@ -15939,14 +14316,11 @@ @article{Gunnarsson_2017, author = {Gunnarsson, O. and Rohringer, G. and Sch\"afer, T. and Sangiovanni, G. and Toschi, A.}, doi = {10.1103/PhysRevLett.119.056402}, - issue = {5}, journal = {Phys. Rev. Lett.}, - month = {Aug}, numpages = {5}, pages = {056402}, publisher = {American Physical Society}, title = {Breakdown of Traditional Many-Body Theories for Correlated Electrons}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.119.056402}, volume = {119}, year = {2017}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.119.056402}, @@ -15955,14 +14329,11 @@ @article{Albrecht_1998, author = {Albrecht, Stefan and Reining, Lucia and Del Sole, Rodolfo and Onida, Giovanni}, doi = {10.1103/PhysRevLett.80.4510}, - issue = {20}, journal = {Phys. Rev. Lett.}, - month = {May}, numpages = {0}, pages = {4510--4513}, publisher = {American Physical Society}, title = {Ab Initio Calculation of Excitonic Effects in the Optical Spectra of Semiconductors}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.80.4510}, volume = {80}, year = {1998}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.80.4510}, @@ -15971,14 +14342,11 @@ @article{Rohlfing_1998, author = {Rohlfing, Michael and Louie, Steven G.}, doi = {10.1103/PhysRevLett.81.2312}, - issue = {11}, journal = {Phys. Rev. Lett.}, - month = {Sep}, numpages = {0}, pages = {2312--2315}, publisher = {American Physical Society}, title = {Electron-Hole Excitations in Semiconductors and Insulators}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.81.2312}, volume = {81}, year = {1998}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.81.2312}, @@ -15987,14 +14355,11 @@ @article{vanderHorst_1999, author = {van der Horst, J.-W. and Bobbert, P. A. and Michels, M. A. J. and Brocks, G. and Kelly, P. J.}, doi = {10.1103/PhysRevLett.83.4413}, - issue = {21}, journal = {Phys. Rev. Lett.}, - month = {Nov}, numpages = {0}, pages = {4413--4416}, publisher = {American Physical Society}, title = {Ab Initio Calculation of the Electronic and Optical Excitations in Polythiophene: Effects of Intra- and Interchain Screening}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.83.4413}, volume = {83}, year = {1999}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.83.4413}, @@ -16003,14 +14368,11 @@ @article{Pushchnig_2002, author = {Puschnig, Peter and Ambrosch-Draxl, Claudia}, doi = {10.1103/PhysRevLett.89.056405}, - issue = {5}, journal = {Phys. Rev. Lett.}, - month = {Jul}, numpages = {4}, pages = {056405}, publisher = {American Physical Society}, title = {Suppression of Electron-Hole Correlations in 3D Polymer Materials}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.89.056405}, volume = {89}, year = {2002}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.89.056405}, @@ -16020,14 +14382,11 @@ author = {Tiago, Murilo L. and Northrup, John E. and Louie, Steven G.}, date-modified = {2020-02-05 20:45:49 +0100}, doi = {10.1103/PhysRevB.67.115212}, - issue = {11}, journal = {Phys. Rev. B}, - month = {Mar}, numpages = {6}, pages = {115212}, publisher = {American Physical Society}, title = {Ab Initio Calculation of the Electronic and Optical Properties of Solid Pentacene}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.67.115212}, volume = {67}, year = {2003}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.67.115212}, @@ -16038,7 +14397,6 @@ date-modified = {2020-01-07 22:20:12 +0100}, doi = {10.1063/1.2973627}, journal = {J. Chem. Phys.}, - number = {8}, pages = {084311}, title = {Neutral and charged excitations in carbon fullerenes from first-principles many-body theories}, volume = {129}, @@ -16049,9 +14407,7 @@ author = {Sai, Na and Tiago, Murilo L. and Chelikowsky, James R. and Reboredo, Fernando A.}, date-modified = {2020-01-07 22:20:02 +0100}, doi = {10.1103/PhysRevB.77.161306}, - issue = {16}, journal = {Phys. Rev. B}, - month = {Apr}, numpages = {4}, pages = {161306}, publisher = {American Physical Society}, @@ -16066,7 +14422,6 @@ date-modified = {2020-02-05 20:46:22 +0100}, doi = {10.1063/1.3204938}, journal = {J. Chem. Phys.}, - number = {8}, pages = {084102}, title = {Ab Initio Electronic and Optical Spectra of Free-Base Porphyrins: The Role of Electronic Correlation}, volume = {131}, @@ -16078,7 +14433,6 @@ date-modified = {2020-02-05 20:46:55 +0100}, doi = {10.1063/1.3494540}, journal = {J. Chem. Phys.}, - number = {16}, pages = {164109}, title = {Ab Initio Calculations of Optical Absorption Spectra: Solution of the Bethe--Salpeter Equation Within Density Matrix Perturbation Theory}, volume = {133}, @@ -16089,14 +14443,11 @@ author = {Sharifzadeh, Sahar and Biller, Ariel and Kronik, Leeor and Neaton, Jeffrey B.}, date-modified = {2020-02-05 20:47:34 +0100}, doi = {10.1103/PhysRevB.85.125307}, - issue = {12}, journal = {Phys. Rev. B}, - month = {Mar}, numpages = {11}, pages = {125307}, publisher = {American Physical Society}, title = {Quasiparticle and Optical Spectroscopy of the Organic Semiconductors Pentacene and PTCDA From First Principles}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.85.125307}, volume = {85}, year = {2012}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.85.125307}, @@ -16106,14 +14457,11 @@ author = {Cudazzo, Pierluigi and Gatti, Matteo and Rubio, Angel}, date-modified = {2020-02-05 20:47:56 +0100}, doi = {10.1103/PhysRevB.86.195307}, - issue = {19}, journal = {Phys. Rev. B}, - month = {Nov}, numpages = {8}, pages = {195307}, publisher = {American Physical Society}, title = {Excitons in Molecular Crystals From First-Principles Many-Body Perturbation Theory: Picene Versus Pentacene}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.86.195307}, volume = {86}, year = {2012}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.86.195307}, @@ -16123,14 +14471,11 @@ author = {Hirose, Daichi and Noguchi, Yoshifumi and Sugino, Osamu}, date-modified = {2020-02-05 20:49:27 +0100}, doi = {10.1103/PhysRevB.91.205111}, - issue = {20}, journal = {Phys. Rev. B}, - month = {May}, numpages = {8}, pages = {205111}, publisher = {American Physical Society}, title = {All-Electron GW+Bethe-Salpeter Calculations on Small Molecules}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.91.205111}, volume = {91}, year = {2015}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.91.205111}, @@ -16140,9 +14485,7 @@ author = {Ziaei, Vafa and Bredow, Thomas}, date-modified = {2020-01-07 22:23:38 +0100}, doi = {10.1103/PhysRevB.96.195115}, - issue = {19}, journal = {Phys. Rev. B}, - month = {Nov}, numpages = {7}, pages = {195115}, publisher = {American Physical Society}, @@ -16156,14 +14499,11 @@ author = {Cocchi, Caterina and Draxl, Claudia}, date-modified = {2020-02-05 20:49:54 +0100}, doi = {10.1103/PhysRevB.92.205105}, - issue = {20}, journal = {Phys. Rev. B}, - month = {Nov}, numpages = {7}, pages = {205105}, publisher = {American Physical Society}, title = {Bound Excitons and Many-Body Effects in X-Ray Absorption Spectra of Azobenzene-Functionalized Self-Assembled Monolayers}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.92.205105}, volume = {92}, year = {2015}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.92.205105}, @@ -16172,14 +14512,11 @@ @article{Abramson_2017, author = {Refaely-Abramson, Sivan and da Jornada, Felipe H. and Louie, Steven G. and Neaton, Jeffrey B.}, doi = {10.1103/PhysRevLett.119.267401}, - issue = {26}, journal = {Phys. Rev. Lett.}, - month = {Dec}, numpages = {6}, pages = {267401}, publisher = {American Physical Society}, title = {Origins of Singlet Fission in Solid Pentacene from an ab initio Green's Function Approach}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.119.267401}, volume = {119}, year = {2017}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.119.267401}, @@ -16189,14 +14526,11 @@ author = {Garcia-Lastra, J. M. and Thygesen, K. S.}, date-modified = {2020-02-05 20:51:55 +0100}, doi = {10.1103/PhysRevLett.106.187402}, - issue = {18}, journal = {Phys. Rev. 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Lett.}, - month = {Oct}, numpages = {6}, pages = {167801}, publisher = {American Physical Society}, title = {Short-Range to Long-Range Charge-Transfer Excitations in the Zincbacteriochlorin-Bacteriochlorin Complex: A Bethe-Salpeter Study}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.109.167801}, volume = {109}, year = {2012}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.109.167801}, @@ -16234,7 +14565,6 @@ date-modified = {2020-01-07 22:25:49 +0100}, doi = {10.1021/acs.jctc.6b00163}, journal = {J. Chem. Theory Comput.}, - number = {6}, pages = {2834-2842}, title = {Evaluating the GW Approximation with CCSD(T) for Charged Excitations Across the Oligoacenes}, volume = {12}, @@ -16245,14 +14575,11 @@ author = {Faber, C. and Boulanger, P. and Attaccalite, C. and Cannuccia, E. and Duchemin, I. and Deutsch, T. and Blase, X.}, date-modified = {2020-02-05 20:55:58 +0100}, doi = {10.1103/PhysRevB.91.155109}, - issue = {15}, journal = {Phys. Rev. B}, - month = {Apr}, numpages = {9}, pages = {155109}, publisher = {American Physical Society}, title = {Exploring Approximations to the $GW$ Self-Energy Ionic Gradients}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.91.155109}, volume = {91}, year = {2015}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.91.155109}, @@ -16262,14 +14589,11 @@ author = {Monserrat, Bartomeu}, date-modified = {2020-02-05 20:56:28 +0100}, doi = {10.1103/PhysRevB.93.100301}, - issue = {10}, journal = {Phys. Rev. B}, - month = {Mar}, numpages = {6}, pages = {100301}, publisher = {American Physical Society}, title = {Correlation Effects on Electron-Phonon Coupling in Semiconductors: Many-Body Theory Along Thermal Lines}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.93.100301}, volume = {93}, year = {2016}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.93.100301}, @@ -16278,14 +14602,11 @@ @article{Zhenglu_2019, author = {Li, Zhenglu and Antonius, Gabriel and Wu, Meng and da Jornada, Felipe H. and Louie, Steven G.}, doi = {10.1103/PhysRevLett.122.186402}, - issue = {18}, journal = {Phys. Rev. Lett.}, - month = {May}, numpages = {6}, pages = {186402}, publisher = {American Physical Society}, title = {Electron-Phonon Coupling from Ab Initio Linear-Response Theory within the $GW$ Method: Correlation-Enhanced Interactions and Superconductivity in ${\mathrm{Ba}}_{1\ensuremath{-}x}{\mathrm{K}}_{x}{\mathrm{BiO}}_{3}$}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.122.186402}, volume = {122}, year = {2019}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.122.186402}, @@ -16294,14 +14615,11 @@ @article{Maggio_2016, author = {Maggio, Emanuele and Kresse, Georg}, doi = {10.1103/PhysRevB.93.235113}, - issue = {23}, journal = {Phys. Rev. B}, - month = {Jun}, numpages = {12}, pages = {235113}, publisher = {American Physical Society}, title = {Correlation energy for the homogeneous electron gas: Exact Bethe-Salpeter solution and an approximate evaluation}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.93.235113}, volume = {93}, year = {2016}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.93.235113},