From 08307452e1a15b2138e6c47eba556340046e786a Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Tue, 8 Oct 2019 22:11:10 +0200 Subject: [PATCH] making slow progress on introduction --- Manuscript/GW-srDFT.bib | 16332 +++++++++----------------------------- Manuscript/GW-srDFT.tex | 61 +- Manuscript/GW.bib | 3795 --------- Manuscript/biblio.bib | 378 +- 4 files changed, 3984 insertions(+), 16582 deletions(-) delete mode 100644 Manuscript/GW.bib diff --git a/Manuscript/GW-srDFT.bib b/Manuscript/GW-srDFT.bib index 762773b..4659877 100644 --- a/Manuscript/GW-srDFT.bib +++ b/Manuscript/GW-srDFT.bib @@ -1,871 +1,17 @@ %% This BibTeX bibliography file was created using BibDesk. %% http://bibdesk.sourceforge.net/ -%% Created for Pierre-Francois Loos at 2019-07-01 14:00:38 +0200 +%% Created for Pierre-Francois Loos at 2019-10-08 22:08:30 +0200 %% Saved with string encoding Unicode (UTF-8) -@article{LooGalJac-JPCL-18, - Author = {Loos, Pierre-Fran{\c c}ois and Galland, Nicolas and Jacquemin, Denis}, - Date-Added = {2019-07-01 13:58:30 +0200}, - Date-Modified = {2019-07-01 13:59:12 +0200}, - Doi = {10.1021/acs.jpclett.8b02058}, - Journal = {J. 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Salahub}, +@article{Zhang_2015, + Author = {Zhang, Xing and Herbert, John M.}, + Date-Added = {2018-07-08 13:37:50 +0000}, + Date-Modified = {2018-07-08 13:37:50 +0000}, + Doi = {10.1063/1.4907376}, + File = {/Users/loos/Zotero/storage/DHB7LEFQ/Zhang and Herbert - 2015 - Analytic derivative couplings in time-dependent de.pdf}, + Issn = {0021-9606, 1089-7690}, Journal = {J. Chem. Phys.}, - Pages = {4439}, - Volume = {108}, - Year = {1998}} + 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}, + Volume = {142}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4907376}} -@article{Cas-JCP-05, - Author = {M. E. Casida}, - Journal = {J. Chem. Phys.}, - Pages = {054111}, - Volume = {122}, - Year = {2005}} +@article{DiSabatino_2016, + Author = {Di Sabatino, Stefano and Berger, J. A. and Reining, Lucia and Romaniello, Pina}, + Date-Added = {2018-07-06 11:15:19 +0000}, + Date-Modified = {2018-07-18 13:09:33 +0000}, + Doi = {10.1103/PhysRevB.94.155141}, + 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}, + Volume = {94}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.94.155141}} -@article{Cas-JCP-18, - Author = {D. Casanova}, +@article{DiSabatino_2015, + Author = {Di Sabatino,S. and Berger,J. A. and Reining,L. and Romaniello,P.}, + Doi = {10.1063/1.4926327}, Journal = {J. Chem. Phys.}, - Pages = {124118}, - Volume = {148}, + Number = {2}, + Pages = {024108}, + Title = {Reduced density-matrix functional theory: Correlation and spectroscopy}, + Volume = {143}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4926327}} + +@article{Gui_2018, + Abstract = {The performance of the Bethe-Salpeter equation (BSE) approach for the first-principles computation of singlet and triplet excitation energies of small organic, closed-shell molecules has been assessed with respect to the quasiparticle energies used on input, obtained at various levels of GW theory. In the corresponding GW computations, quasiparticle energies have been computed for all orbital levels by means of using full spectral functions. The assessment reveals that, for valence excited states, quasiparticle energies obtained at the levels of eigenvalue-only self-consistent (evGW) or quasiparticle self-consistent theory (qsGW) are required to obtain results of comparable accuracy as in timedependent density-functional theory (TDDFT) using a hybrid functional such as PBE0. In contrast to TDDFT, however, the BSE approach performs well not only for valence excited states but also for excited states with Rydberg or charge-transfer character. To demonstrate the applicability of the BSE approach, computation times are reported for a set of aromatic hydrocarbons. Furthermore, examples of computations of ordinary photoabsorption and electronic circular dichroism spectra are presented for (C60)2 and C84, respectively.}, + Author = {Gui, Xin and Holzer, Christof and Klopper, Wim}, + Date-Added = {2018-07-06 11:01:02 +0000}, + Date-Modified = {2018-07-06 11:04:53 +0000}, + Doi = {10.1021/acs.jctc.8b00014}, + File = {/Users/loos/Zotero/storage/IUX26JSD/Gui et al. - 2018 - Accuracy Assessment of iGWi Starting Points f.pdf}, + Issn = {1549-9618, 1549-9626}, + Journal = {J. Chem. Theory Comput.}, + Language = {en}, + Month = apr, + Number = {4}, + Pages = {2127-2136}, + Title = {Accuracy {{Assessment}} of {{{\emph{GW}}}} {{Starting Points}} for {{Calculating Molecular Excitation Energies Using}} the {{Bethe}}\textendash{{Salpeter Formalism}}}, + Volume = {14}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00014}} + +@article{Langre_2018, + Author = {M. F. Lange and T. C. 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Helgaker and Poul J{\o}rgensen and Jeppe Olsen}, - Publisher = {Wiley}, - Title = {Molecular Electronic-Structure Theory}, - Year = {2002}} - -@book{HelJorOls-BOOK-16, - Author = {T. Helgaker and Poul J{\o}rgensen and Jeppe Olsen}, - Publisher = {Wiley-Blackwell}, - Title = {Density--Functional Theory: A Convex Treatment}, +@book{Martin_2016, + Abstract = {"Recent progress in the theory and computation of electronic structure is bringing an unprecedented level of capability for research. Many-body methods are becoming essential tools vital for quantitative calculations and understanding materials phenomena in physics, chemistry, materials science and other fields. This book provides a unified exposition of the most-used tools: many-body perturbation theory, dynamical mean field theory and quantum Monte Carlo simulations. Each topic is introduced with a less technical overview for a broad readership, followed by in-depth descriptions and mathematical formulation"--}, + Address = {New York, NY}, + Author = {Martin, Richard M. and Reining, Lucia and Ceperley, David}, + Date-Added = {2018-03-06 19:42:15 +0000}, + Date-Modified = {2018-03-06 19:42:15 +0000}, + Isbn = {978-0-521-87150-1}, + Keywords = {Electronic structure,Electrons,Many-body problem,Monte Carlo method,Perturbation (Quantum dynamics),Quantum theory}, + Lccn = {QC176.8.E4 M368 2016}, + Publisher = {{Cambridge University Press}}, + Shorttitle = {Interacting Electrons}, + Title = {Interacting Electrons: Theory and Computational Approaches}, Year = {2016}} -@article{HelKloKocNog-JCP-97, - Author = {T. Helgaker and W. Klopper and H. Koch and J. Noga}, +@article{Phillips_2014, + Author = {Phillips, Jordan J. and Zgid, Dominika}, + Date-Added = {2018-03-06 19:42:15 +0000}, + Date-Modified = {2018-03-06 19:42:15 +0000}, + Doi = {10.1063/1.4884951}, + Issn = {0021-9606, 1089-7690}, Journal = {J. Chem. Phys.}, - Pages = {9639}, - Volume = {106}, - Year = {1997}} + 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}, + Volume = {140}, + Year = {2014}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4884951}} -@article{HelRohGro-JCP-12, - Author = {M. Hellgren and D. R. Rohr and E. K. U. Gross}, +@article{Phillips_2015, + Author = {Phillips, Jordan J. and Kananenka, Alexei A. and Zgid, Dominika}, + Date-Added = {2018-03-06 19:42:15 +0000}, + Date-Modified = {2018-03-06 19:42:15 +0000}, + Doi = {10.1063/1.4921259}, + Issn = {0021-9606, 1089-7690}, Journal = {J. Chem. Phys.}, - Pages = {034106}, - Volume = {136}, - Year = {2012}} + Language = {en}, + Month = may, + Number = {19}, + Pages = {194108}, + Title = {Fractional Charge and Spin Errors in Self-Consistent {{Green}}'s Function Theory}, + Volume = {142}, + Year = {2015}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4921259}} -@article{Hel-TALK-XX, - Note = {{T. Helgaker, {\it Time-Independent Molecular Properties}, \url{http://folk.uio.no/helgaker/pres.html}}}} - -@article{HenBar-PRA-04, - Author = {Thomas M. Henderson and Rodney J. Bartlett}, - Eid = {022512}, - Journal = {Physical Review A (Atomic, Molecular, and Optical Physics)}, - Keywords = {quantum chemistry; electron correlations; wave functions}, - Number = {2}, - Numpages = {12}, - Pages = {022512}, - Publisher = {APS}, - Title = {Short-range corrections to the correlation hole}, - Url = {http://link.aps.org/abstract/PRA/v70/e022512}, - Volume = {70}, - Year = {2004}, - Bdsk-Url-1 = {http://link.aps.org/abstract/PRA/v70/e022512}} - -@article{HenIzmScuSav-JCP-07, - Author = {T. M. Henderson and A. F. Izmaylov and G. E. Scuseria and A. Savin}, +@article{Rusakov_2016, + Author = {Rusakov, Alexander A. and Zgid, Dominika}, + Date-Added = {2018-03-06 19:42:15 +0000}, + Date-Modified = {2018-03-06 19:42:15 +0000}, + Doi = {10.1063/1.4940900}, + Issn = {0021-9606, 1089-7690}, Journal = {J. Chem. Phys.}, - Pages = {221103}, - Volume = {127}, - Year = {2007}} + Language = {en}, + Month = feb, + Number = {5}, + Pages = {054106}, + Title = {Self-Consistent Second-Order {{Green}}'s Function Perturbation Theory for Periodic Systems}, + Volume = {144}, + Year = {2016}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4940900}} -@article{HenIzmScuSav-JCTC-08, - Author = {T. M. Henderson and A. F. Izmaylov and G. E. Scuseria and A. Savin}, - Journal = {J. Chem. Theory Comput.}, - Pages = {1254}, - Volume = {4}, - Year = {2008}} +@book{Stefanucci_2013, + Abstract = {"The Green's function method is one of the most powerful and versatile formalisms in physics, and its nonequilibrium version has proved invaluable in many research fields. This book provides a unique, self-contained introduction to nonequilibrium many-body theory. Starting with basic quantum mechanics, the authors introduce the equilibrium and nonequilibrium Green's function formalisms within a unified framework called the contour formalism. The physical content of the contour Green's functions and the diagrammatic expansions are explained with a focus on the time-dependent aspect. Every result is derived step-by-step, critically discussed and then applied to different physical systems, ranging from molecules and nanostructures to metals and insulators. With an abundance of illustrative examples, this accessible book is ideal for graduate students and researchers who are interested in excited state properties of matter and nonequilibrium physics"--}, + Address = {Cambridge}, + Author = {Stefanucci, Gianluca and van Leeuwen, Robert}, + Date-Added = {2018-03-06 19:42:15 +0000}, + Date-Modified = {2018-03-06 19:42:15 +0000}, + Isbn = {978-0-521-76617-3}, + Keywords = {Many-body problem,Quantum theory,Green's functions,Mathematics,SCIENCE / Physics}, + Lccn = {QC174.17.G68 S74 2013}, + Publisher = {{Cambridge University Press}}, + Shorttitle = {Nonequilibrium Many-Body Theory of Quantum Systems}, + Title = {Nonequilibrium Many-Body Theory of Quantum Systems: A Modern Introduction}, + Year = {2013}} -@article{HenScu-MP-10, - Author = {T. M. Henderson and G. E. Scuseria}, - Journal = {Mol. 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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}, + Year = {2009}, + Bdsk-Url-1 = {https://dx.doi.org/10.1016/j.cplett.2009.05.041}} + +@article{Loos_2009c, + Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, + Date-Added = {2018-02-24 12:51:10 +0000}, + Date-Modified = {2018-04-14 07:27:56 +0000}, + Doi = {10.1103/PhysRevLett.103.123008}, + File = {/Users/loos/Zotero/storage/GRFHDW5F/18.pdf}, + 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}}}, + Volume = {103}, + Year = {2009}, + Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevLett.103.123008}} + +@article{Loos_2010, + Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.}, + Date-Added = {2018-02-24 12:51:10 +0000}, + Date-Modified = {2018-02-24 12:51:10 +0000}, + Doi = {10.1016/j.cplett.2010.09.019}, + File = {/Users/loos/Zotero/storage/DJKJNV2H/27.pdf}, + 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}, + Volume = {500}, + Year = {2010}, + Bdsk-Url-1 = {https://dx.doi.org/10.1016/j.cplett.2010.09.019}} + +@article{Loos_2010a, + Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, + Date-Added = {2018-02-24 12:51:10 +0000}, + Date-Modified = {2018-02-24 12:51:10 +0000}, + Doi = {10.1063/1.3455706}, + File = {/Users/loos/Zotero/storage/QWSE9HHH/24.pdf}, + 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}, + Year = {2010}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.3455706}} + +@article{Loos_2010b, + Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, + Date-Added = {2018-02-24 12:51:10 +0000}, + Date-Modified = {2018-04-14 07:28:06 +0000}, + Doi = {10.1103/PhysRevA.81.052510}, + File = {/Users/loos/Zotero/storage/3MZKVWT9/23.pdf}, + Issn = {1050-2947, 1094-1622}, Journal = {Phys. Rev. A}, - Pages = {5453}, - Volume = {46}, - Year = {1992}} + Language = {en}, + Month = may, + Number = {5}, + Pages = {052510}, + Title = {Ground State of Two Electrons on Concentric Spheres}, + Volume = {81}, + Year = {2010}, + Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevA.81.052510}} -@article{Kro-AP-84, - Author = {E. Krotscheck}, - Journal = {Ann. Phys.}, - Pages = {1}, - Volume = {{155}}, - Year = {1984}} +@article{Loos_2010c, + Author = {Loos, Pierre-Fran{\c c}ois}, + Date-Added = {2018-02-24 12:51:10 +0000}, + Date-Modified = {2018-04-14 07:28:12 +0000}, + Doi = {10.1103/PhysRevA.81.032510}, + File = {/Users/loos/Zotero/storage/KJEJ5D77/21.pdf}, + 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}, + Year = {2010}, + Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevA.81.032510}} -@article{Kro-JLTP-77, - Author = {E. Krotscheck}, - Journal = {J. Low Temp. Phys.}, - Pages = {199}, - Volume = {{27}}, - Year = {1977}} +@article{Loos_2010d, + Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, + Date-Added = {2018-02-24 12:51:10 +0000}, + Date-Modified = {2018-04-14 07:28:17 +0000}, + Doi = {10.1103/PhysRevLett.105.113001}, + File = {/Users/loos/Zotero/storage/I2UH4CU5/26.pdf}, + 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}, + Year = {2010}, + Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevLett.105.113001}} -@article{KroKohQia-PRB-85, - Author = {E. Krotscheck and W. Kohn and G.-X. Qian}, +@article{Loos_2011, + Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, + Date-Added = {2018-02-24 12:51:10 +0000}, + Date-Modified = {2018-04-14 07:28:25 +0000}, + Doi = {10.1103/PhysRevB.84.033103}, + File = {/Users/loos/Zotero/storage/NK4SJ24B/29.pdf}, + Issn = {1098-0121, 1550-235X}, Journal = {Phys. Rev. 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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}, + Year = {2011}, + Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevB.83.233102}} -@article{KroSteRefBae-JCTC-12, - Author = {L. Kronik and T. Stein and S. Refaely-Abramson and R. Baer}, - Journal = {J. Chem. Theory Comput.}, - Pages = {1515}, - Title = {Excitation gaps of finite-sized systems from Optimally-Tuned Range-Separated Hybrid Functionals}, - Volume = {8}, - Year = {2012}} - -@article{KruVydIzmScu-JCP-06, - Author = {Aliaksandr V. Krukau and Oleg A. Vydrov and Artur F. Izmaylov and and Gustavo E. Scuseria}, +@article{Loos_2011b, + Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, + Date-Added = {2018-02-24 12:51:10 +0000}, + Date-Modified = {2018-02-24 12:51:10 +0000}, + Doi = {10.1063/1.3665393}, + File = {/Users/loos/Zotero/storage/R8SHV7JI/31.pdf}, + Issn = {0021-9606, 1089-7690}, Journal = {J. Chem. Phys.}, - Pages = {224106}, - Volume = {{125}}, + 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}, + Volume = {135}, + Year = {2011}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.3665393}} + +@article{Loos_2012, + Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, + Date-Added = {2018-02-24 12:51:10 +0000}, + Date-Modified = {2018-04-14 07:28:37 +0000}, + Doi = {10.1103/PhysRevLett.108.083002}, + File = {/Users/loos/Zotero/storage/D5YVLEB5/34.pdf}, + 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}, + Year = {2012}, + Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevLett.108.083002}} + +@article{Loos_2012a, + Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.}, + Date-Added = {2018-02-24 12:51:10 +0000}, + Date-Modified = {2018-02-24 12:51:10 +0000}, + Doi = {10.1080/00268976.2012.679634}, + File = {/Users/loos/Zotero/storage/H82N8B89/35.pdf}, + Issn = {0026-8976, 1362-3028}, + Journal = {Mol. Phys.}, + Language = {en}, + Month = oct, + Number = {19-20}, + Pages = {2337--2342}, + Title = {Harmonically Trapped Jellium}, + Volume = {110}, + Year = {2012}, + Bdsk-Url-1 = {https://dx.doi.org/10.1080/00268976.2012.679634}} + +@article{Loos_2012b, + Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, + Date-Added = {2018-02-24 12:51:10 +0000}, + Date-Modified = {2018-02-24 12:51:10 +0000}, + Doi = {10.1002/qua.23155}, + File = {/Users/loos/Zotero/storage/PMVR53GF/33.pdf}, + 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}, + Year = {2012}, + Bdsk-Url-1 = {https://dx.doi.org/10.1002/qua.23155}} + +@article{Loos_2012c, + Author = {Loos, Pierre-Fran{\c c}ois}, + Date-Added = {2018-02-24 12:51:10 +0000}, + Date-Modified = {2018-02-24 12:51:10 +0000}, + Doi = {10.1016/j.physleta.2012.05.010}, + File = {/Users/loos/Zotero/storage/JUPS4RAD/36.pdf}, + Issn = {03759601}, + Journal = {Physics Letters A}, + Language = {en}, + Month = may, + Number = {26-27}, + Pages = {1997--2000}, + Title = {Understanding Excitons Using Spherical Geometry}, + Volume = {376}, + Year = {2012}, + Bdsk-Url-1 = {https://dx.doi.org/10.1016/j.physleta.2012.05.010}} + +@article{Loos_2013, + Author = {Loos, Pierre-Fran{\c c}ois}, + Date-Added = {2018-02-24 12:51:10 +0000}, + Date-Modified = {2018-02-24 12:51:10 +0000}, + Doi = {10.1063/1.4790613}, + File = {/Users/loos/Zotero/storage/47LGX76U/37.pdf}, + 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}, + Year = {2013}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4790613}} + +@article{Loos_2013a, + Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, + Date-Added = {2018-02-24 12:51:10 +0000}, + Date-Modified = {2018-02-24 12:51:10 +0000}, + Doi = {10.1063/1.4802589}, + File = {/Users/loos/Zotero/storage/5Q2YJGTX/38.pdf}, + 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}, + Year = {2013}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4802589}} + +@article{Loos_2014, + Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.}, + Date-Added = {2018-02-24 12:51:10 +0000}, + Date-Modified = {2018-02-24 12:51:10 +0000}, + Doi = {10.1016/j.physleta.2013.11.045}, + File = {/Users/loos/Zotero/storage/BRNDKC4F/40.pdf}, + Issn = {03759601}, + Journal = {Physics Letters A}, + Language = {en}, + Month = jan, + Number = {4}, + Pages = {329--333}, + Title = {Exact Wave Functions for Concentric Two-Electron Systems}, + Volume = {378}, + Year = {2014}, + Bdsk-Url-1 = {https://dx.doi.org/10.1016/j.physleta.2013.11.045}} + +@article{Loos_2014a, + Author = {Loos, Pierre-Fran{\c c}ois}, + Date-Added = {2018-02-24 12:51:10 +0000}, + Date-Modified = {2018-04-14 07:28:50 +0000}, + Doi = {10.1103/PhysRevA.89.052523}, + File = {/Users/loos/Zotero/storage/E8XZBSLG/42.pdf}, + 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}, + Year = {2014}, + Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevA.89.052523}} + +@article{Loos_2014b, + Author = {Loos, Pierre-Fran{\c c}ois and Ball, Caleb J. and Gill, Peter M. W.}, + Date-Added = {2018-02-24 12:51:10 +0000}, + Date-Modified = {2018-02-24 12:51:10 +0000}, + Doi = {10.1063/1.4867910}, + File = {/Users/loos/Zotero/storage/QD667QG2/41.pdf}, + 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}, + Year = {2014}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4867910}} + +@article{Loos_2015, + Author = {Loos, Pierre-Fran{\c c}ois and Ball, Caleb J. and Gill, Peter M. W.}, + Date-Added = {2018-02-24 12:51:10 +0000}, + Date-Modified = {2018-02-24 12:51:10 +0000}, + Doi = {10.1039/C4CP03571B}, + File = {/Users/loos/Zotero/storage/4JXMCN8L/44.pdf}, + Issn = {1463-9076, 1463-9084}, + Journal = {Physical Chemistry Chemical Physics}, + Language = {en}, + Number = {5}, + Pages = {3196--3206}, + Title = {Chemistry in One Dimension}, + Volume = {17}, + Year = {2015}, + Bdsk-Url-1 = {https://dx.doi.org/10.1039/C4CP03571B}} + +@article{Loos_2015a, + Author = {Loos, Pierre-Fran{\c c}ois and Bloomfield, Nathaniel J. and Gill, Peter M. W.}, + Date-Added = {2018-02-24 12:51:10 +0000}, + Date-Modified = {2018-02-24 12:51:10 +0000}, + Doi = {10.1063/1.4935374}, + File = {/Users/loos/Zotero/storage/HEH82IUH/47.pdf}, + 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}, + Volume = {143}, + Year = {2015}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4935374}} + +@article{Loos_2015b, + Author = {Loos, Pierre-Fran{\c c}ois and Bressanini, Dario}, + Date-Added = {2018-02-24 12:51:10 +0000}, + Date-Modified = {2018-02-24 12:51:10 +0000}, + Doi = {10.1063/1.4922159}, + File = {/Users/loos/Zotero/storage/UBTEMR7G/45.pdf}, + 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}, + Year = {2015}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4922159}} + +@article{Loos_2016, + Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, + Date-Added = {2018-02-24 12:51:10 +0000}, + Date-Modified = {2018-02-24 12:51:10 +0000}, + Doi = {10.1002/wcms.1257}, + File = {/Users/loos/Zotero/storage/HEXYAMEN/50.pdf}, + Issn = {17590876}, + Journal = {Wiley Interdiscip. Rev. Comput. Mol. Sci.}, + Language = {en}, + Month = jul, + Number = {4}, + Pages = {410--429}, + Shorttitle = {The Uniform Electron Gas}, + Title = {The Uniform Electron Gas: {{The}} Uniform Electron Gas}, + Volume = {6}, + Year = {2016}, + Bdsk-Url-1 = {https://dx.doi.org/10.1002/wcms.1257}} + +@article{Loos_2017, + Author = {Loos, Pierre-Fran{\c c}ois and Rivail, Jean-Louis and Assfeld, Xavier}, + Date-Added = {2018-02-24 12:51:10 +0000}, + Date-Modified = {2018-02-24 12:51:10 +0000}, + Doi = {10.1007/s00894-017-3347-3}, + File = {/Users/loos/Zotero/storage/BFLICA2H/55.pdf}, + Issn = {1610-2940, 0948-5023}, + Journal = {Journal of Molecular Modeling}, + Language = {en}, + Month = jun, + Number = {6}, + Title = {Iterative Stochastic Subspace Self-Consistent Field Method}, + Volume = {23}, + Year = {2017}, + Bdsk-Url-1 = {https://dx.doi.org/10.1007/s00894-017-3347-3}} + +@article{Moreau_2004, + Author = {Moreau, Y. and Loos, P.-F. and Assfeld, X.}, + Date-Added = {2018-02-24 12:51:10 +0000}, + Date-Modified = {2018-02-24 12:51:10 +0000}, + Doi = {10.1007/s00214-004-0581-4}, + File = {/Users/loos/Zotero/storage/I2GBGPYP/1.pdf}, + Issn = {1432-881X, 1432-2234}, + Journal = {Theor. 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The objective of our work has been to design an xc functional with broad accuracy across as wide an expanse of chemistry and physics as possible, leading{\textemdash}as a long-range goal{\textemdash}to a functional with good accuracy for all problems, i.e. a universal functional. To guide our path towards that goal and to measure our progress, we have developed{\textemdash}building on earlier work of our group{\textemdash}a set of databases of reference data for a variety of energetic and structural properties in chemistry and physics. These databases include energies of molecular processes, such as atomization, complexation, proton addition and ionization; they also include molecular geometries and solid-state lattice constants, chemical reaction barrier heights, and cohesive energies and band gaps of solids. For this paper, we gather many of these databases into four comprehensive databases, two with 384 energetic data for chemistry and solid-state physics and another two with 68 structural data for chemistry and solid-state physics, and we test two wave function methods and 77 density functionals (12 Minnesota meta functionals and 65 others) in a consistent way across this same broad set of data. We especially highlight the Minnesota density functionals, but the results have broader implications in that one may see the successes and failures of many kinds of density functionals when they are all applied to the same data. Therefore, the results provide a status report on the quest for a universal functional.}, - Author = {Peverati, Roberto and Truhlar, Donald G.}, - Doi = {10.1098/rsta.2012.0476}, - Isbn = {1471-2962}, - Issn = {1364-503X}, - Journal = {Phil. Trans. R. Soc. 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Rebolini}, - School = {Universit\'e Pierre et Marie Curie}, - Title = {Range-separated density-functional theory for molecular excitation energies}, - Type = {{Th\`ese de doctorat}}, - Url = {https://tel.archives-ouvertes.fr/tel-01027522}, - Year = {2014}, - Bdsk-Url-1 = {https://tel.archives-ouvertes.fr/tel-01027522}} - -@phdthesis{Reb-THESIS-14_eng, - Author = {E. Rebolini}, - School = {Universit\'e Pierre et Marie Curie}, - Title = {Range-separated density-functional theory for molecular excitation energies}, - Type = {{PhD thesis}}, - Url = {https://tel.archives-ouvertes.fr/tel-01027522}, - Year = {2014}, - Bdsk-Url-1 = {https://tel.archives-ouvertes.fr/tel-01027522}} - -@article{RebTou-JCP-16, - Author = {E. Rebolini and J. Toulouse}, - Doi = {http://dx.doi.org/10.1063/1.4943003}, - Journal = {J. Chem. Phys.}, - Pages = {094107}, - Title = {Range-separated time-dependent density-functional theory with a frequency-dependent second-order Bethe-Salpeter correlation kernel}, + Language = {en}, + Month = feb, + Number = {5}, + Pages = {054108}, + Title = {Natural Occupation Numbers in Two-Electron Quantum Rings}, Volume = {144}, Year = {2016}, - Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4943003}} + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4940919}} -@misc{RebTou-JJJ-XX-note1, - Note = {The last two terms of the kernel in Eq. (31) of Ref.~\onlinecite{ZhaSteYan-JCP-13} contain non-antisymmetrized two-electron integrals. However, these terms can also be written with a factor of $1/2$ and antisymmetrized two-electron integrals, leading to our Eq.~(\ref{eq:eff kernel iajb}).}} - -@incollection{RebTouSav-INC-13, - Author = {E. Rebolini and J. Toulouse and A. Savin}, - Booktitle = {Electronic Structure and Reactivity}, - Editor = {S. K. Ghosh and P. K. Chattaraj}, - Note = {preprint at http://arxiv.org/abs/1304.1314}, - Pages = {367-390}, - Publisher = {CRC Press}, - Series = {Concepts and Methods in Modern Theoretical Chemistry Vol. 1}, - Title = {Electronic excitation energies of molecular systems from the Bethe-Salpeter equation: Example of the H$_2$ molecule}, - Year = {2013}} - -@misc{RebTouSav-JJJ-XX-note, - Note = {With the notations used here, the Hubbard model is obtained for $\Delta\varepsilon = 2 t$ and $J_{11}=J_{22}=J_{12}=J_{12}=K_{12}=U/2$ where $t$ is the hopping parameter and $U$ is the on-site Coulomb interaction.}} - -@article{RebTouTeaHelSav-JCP-14, - Author = {E. Rebolini and J. Toulouse and A. M. Teale and T. Helgaker and A. Savin}, - Doi = {http://dx.doi.org/10.1063/1.4890652}, - Journal = {Journal of Chemical Physics}, - Pages = {044123}, - Title = {Excitation energies along a range-separated adiabatic connection}, - Volume = {141}, - Year = {2014}, - Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4890652}} - -@misc{RebTouTeaHelSav-JJJ-XX-sup, - Note = {See supplementary material at http://xxxxxxxx for the fits of the total and excitation energies.}} - -@article{RebTouTeaHelSav-MP-15, - Author = {E. Rebolini and J. Toulouse and A. M. Teale and T. Helgaker and A. Savin}, - Doi = {http://dx.doi.org/10.1080/00268976.2015.1011248}, - Journal = {Mol. Phys.}, - Pages = {1740}, - Title = {Excited states from range-separated density-functional perturbation theory}, - Volume = {113}, - Year = {2015}, - Bdsk-Url-1 = {http://dx.doi.org/10.1080/00268976.2015.1011248}} - -@article{RebTouTeaHelSav-PRA-15, - Author = {E. Rebolini and J. Toulouse and A. M. Teale and T. Helgaker and A. 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Therefore, both PBE+RPA and HF+RPA are theoretically justified.}} - -@misc{TouZhuAngSav-JJJ-XX-note3, - Note = {The inverse of a 4-point function $\chi (1,2;1',2')$ is defined according to $\int d1'd2' \chi (1,2;1',2') \chi^{-1} (2',1';4,3) = \delta(1,3) \delta (2,4)$.}} - -@misc{TouZhuAngSav-JJJ-XX-note, - Note = {The short-range self-energy correction $\Delta \Sigma^\sr_\l$ is wrongly missing in Eq.~(11) of Ref.~\onlinecite{TouGerJanSavAng-PRL-09}. However, in practice, this term vanishes in the RPA or RPAx approximation so that the results of Ref.~\onlinecite{TouGerJanSavAng-PRL-09} are correct.}} - -@article{TouZhuAngSav-PRA-10, - Author = {Julien Toulouse and Wuming Zhu and J\'anos G. \'Angy\'an and Andreas Savin}, - Date-Modified = {2019-05-13 20:49:02 +0200}, - Journal = {Phys. Rev. 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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}, + Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevLett.103.176403}} -@article{ZahLeaGor-JCP-13, - Author = {F. Zahariev and S. S. Leang and M. S. Gordon}, +@article{Bruneval_2012, + Author = {Bruneval, Fabien}, + Doi = {10.1063/1.4718428}, + File = {/Users/loos/Zotero/storage/MVP3WBIS/Bruneval_2012a.pdf}, + Issn = {0021-9606, 1089-7690}, Journal = {J. Chem. Phys.}, - Pages = {244108}, - Volume = {138}, + 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}, + Year = {2012}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4718428}} + +@article{Bruneval_2013, + Author = {Bruneval, Fabien and Marques, Miguel A. 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Phys.}, + Language = {en}, + Month = dec, + Number = {23}, + Pages = {234110}, + Title = {Optimized Virtual Orbital Subspace for Faster {{GW}} Calculations in Localized Basis}, + Volume = {145}, + Year = {2016}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4972003}} + +@article{Caruso_2012, + Author = {Caruso, F. and Rinke, P. and Ren, X. and Scheffler, M. and Rubio, A.}, + Date-Modified = {2018-04-14 07:23:04 +0000}, + Doi = {10.1103/PhysRevB.86.081102}, + File = {/Users/loos/Zotero/storage/2ZGZT4DZ/Caruso_2012.pdf}, + Issn = {1098-0121, 1550-235X}, + Journal = {Phys. Rev. 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Quantum Chem.}, + Language = {en}, + Number = {5}, + Pages = {512--519}, + Title = {Variational Energy Functionals of the {{Green}} Function Tested on Molecules}, + Volume = {101}, + Year = {2005}, + Bdsk-Url-1 = {https://dx.doi.org/10.1002/qua.20306}} + +@article{Dahlen_2005, + Author = {Dahlen, Nils Erik and {van Leeuwen}, Robert}, + Doi = {10.1063/1.1884965}, + File = {/Users/loos/Zotero/storage/Z984CS8R/Dahlen_2005b.pdf}, + Issn = {0021-9606, 1089-7690}, Journal = {J. Chem. Phys.}, - Pages = {194105}, - Volume = {132}, - Year = {2010}} + 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}, + Year = {2005}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.1884965}} -@article{ZhaLynTru-JPCA-04, - Author = {Y. Zhao and B. J. Lynch and D. G. Truhlar}, - Journal = {J. Phys. Chem. 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Phys.}, - Pages = {43}, - Volume = {7}, +@article{Danovich_2011, + Author = {Danovich, David}, + Doi = {10.1002/wcms.38}, + File = {/Users/loos/Zotero/storage/RQLPMH6E/Danovich_2011.pdf}, + Issn = {17590876}, + Journal = {Wiley Interdiscip. Rev. 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}, + Volume = {1}, + Year = {2011}, + Bdsk-Url-1 = {https://dx.doi.org/10.1002/wcms.38}} + +@article{Dreuw_2005, + Author = {Dreuw, Andreas and Head-Gordon, Martin}, + Doi = {10.1021/cr0505627}, + File = {/Users/loos/Zotero/storage/WKGXAHGE/Dreuw_2005.pdf}, + 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}, + Year = {2005}, + Bdsk-Url-1 = {https://dx.doi.org/10.1021/cr0505627}} + +@article{Dreuw_2015, + Author = {Dreuw, Andreas and Wormit, Michael}, + Doi = {10.1002/wcms.1206}, + File = {/Users/loos/Zotero/storage/ZGBF293U/Dreuw_2015.pdf}, + Issn = {17590876}, + Journal = {Wiley Interdiscip. Rev. 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}, + Year = {2015}, + Bdsk-Url-1 = {https://dx.doi.org/10.1002/wcms.1206}} + +@phdthesis{vanFaassen_2005, + Author = {{van Faassen}, Meta}, + File = {/Users/loos/Zotero/storage/PTY6IS9R/Faassen_2015.pdf}, + School = {University Library Groningen][Host]}, + Title = {Time-Dependent {{Current}}-Density-Functional {{Theory}} for {{Molecules}}}, + Type = {{{PhD Thesis}}}, Year = {2005}} -@article{ZhaPar-PRA-92, - Author = {Q. Zhao and R. G. Parr}, - Journal = {Phys. Rev. A.}, - Pages = {2337}, - Volume = {{46}}, - Year = {1992}} +@phdthesis{Faber_2014, + Author = {Faber, Carina}, + File = {/Users/loos/Zotero/storage/ZPJDQPGS/Faber_PhD.pdf}, + School = {Universit{\'e} de Grenoble}, + Shorttitle = {Electronic, Excitonic and Polaronic Properties of Organic Systems within the Many-Body {{GW}} and {{Bethe}}-{{Salpeter}} Formalisms}, + Title = {Electronic, Excitonic and Polaronic Properties of Organic Systems within the Many-Body {{GW}} and {{Bethe}}-{{Salpeter}} Formalisms: Towards Organic Photovoltaics}, + Type = {{{PhD Thesis}}}, + Year = {2014}} -@article{ZhaSchTru-JCTC-06, - Author = {Y. Zhao and N. E. Schultz and D. G. Truhlar}, - Journal = {J. Chem. Theory Comput.}, - Pages = {364}, - Volume = {2}, - Year = {2006}} +@article{Faleev_2004, + Author = {Faleev, Sergey V. and {van Schilfgaarde}, Mark and Kotani, Takao}, + Date-Modified = {2018-04-14 07:31:23 +0000}, + Doi = {10.1103/PhysRevLett.93.126406}, + File = {/Users/loos/Zotero/storage/YKIDTQ84/Faleev_2004.pdf}, + 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}}}, + Volume = {93}, + Year = {2004}, + Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevLett.93.126406}} -@article{ZhaSteYan-JCP-13, - Abstract = {We present a dynamical second-order kernel for the Bethe-Salpeter equation to calculate electronic excitation energies. The derivation takes explicitly the functional derivative of the exact second-order self energy with respect to the one-particle Green's function. It includes naturally a frequency dependence, going beyond the adiabatic approximation. Perturbative calculations under the Tamm-Dancoff approximation, using the configuration interaction singles (CIS) eigenvectors, reveal an appreciable improvement over CIS, time-dependent Hartree-Fock, and adiabatic time-dependent density functional theory results. The perturbative results also compare well with equation-of-motion coupled-cluster and experimental results.}, - Author = {Zhang, Du and Steinmann, Stephan N and Yang, Weitao}, +@book{March_1999, + Address = {London}, + Editor = {March, Norman H.}, + File = {/Users/loos/Zotero/storage/7VMQ86HQ/Farid_1999.pdf}, + Isbn = {978-1-86094-200-6}, + Language = {eng}, + Note = {OCLC: 247716792}, + Publisher = {{Imperial College Press}}, + Title = {Electron Correlation in the Solid State}, + Year = {1999}} + +@article{Garcia-Gonzalez_2001, + Author = {Garc{\'\i}a-Gonz{\'a}lez, P. and Godby, R. W.}, + Date-Modified = {2018-04-14 07:24:41 +0000}, + Doi = {10.1103/PhysRevB.63.075112}, + File = {/Users/loos/Zotero/storage/4MI62AQA/GarciaGonzales_2001.pdf}, + 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}, + Year = {2001}, + Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevB.63.075112}} + +@article{Guzzo_2011, + Author = {Guzzo, Matteo and Lani, Giovanna and Sottile, Francesco and Romaniello, Pina and Gatti, Matteo and Kas, Joshua J. and Rehr, John J. and Silly, Mathieu G. and Sirotti, Fausto and Reining, Lucia}, + Doi = {10.1103/PhysRevLett.107.166401}, + File = {/Users/loos/Zotero/storage/CML472NW/Guzzo_2011.pdf}, + 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}, + Year = {2011}, + Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevLett.107.166401}} + +@article{vanSchilfgaarde_2006, + Author = {{van Schilfgaarde}, M. and Kotani, Takao and Faleev, S.}, + Date-Modified = {2018-04-14 07:31:33 +0000}, + Doi = {10.1103/PhysRevLett.96.226402}, + File = {/Users/loos/Zotero/storage/6S8FDHP8/vanSchilfgaarde_2006.pdf}, + Issn = {0031-9007, 1079-7114}, + Journal = {Phys. Rev. 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Theory Comput.}, + Language = {en}, + Month = feb, + Number = {2}, + Pages = {767--783}, + Title = {Benchmark of {{Bethe}}-{{Salpeter}} for {{Triplet Excited}}-{{States}}}, + Volume = {13}, + Year = {2017}, + Bdsk-Url-1 = {https://dx.doi.org/10.1021/acs.jctc.6b01169}} + +@article{LaflammeJanssen_2015, + Author = {Laflamme Janssen, Jonathan and Rousseau, Bruno and C{\^o}t{\'e}, Michel}, + Doi = {10.1103/PhysRevB.91.125120}, + File = {/Users/loos/Zotero/storage/IT4XRL8J/Janssen_2015.pdf}, + 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}, + Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevB.91.125120}} + +@article{Kaplan_2015, + Author = {Kaplan, F. and Weigend, F. and Evers, F. and {van Setten}, M. J.}, + Doi = {10.1021/acs.jctc.5b00394}, + File = {/Users/loos/Zotero/storage/Y8FW5KVR/Kaplan_2015.pdf}, + 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}}}, + Volume = {11}, + Year = {2015}, + Bdsk-Url-1 = {https://dx.doi.org/10.1021/acs.jctc.5b00394}} + +@article{Kaplan_2016, + Author = {Kaplan, F. and Harding, M. E. and Seiler, C. and Weigend, F. and Evers, F. and {van Setten}, M. 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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}, + Year = {2017}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4983126}} + +@article{Reining_2017, + Author = {Reining, Lucia}, + Doi = {10.1002/wcms.1344}, + File = {/Users/loos/Zotero/storage/VDXYCLGF/Reining_2017.pdf}, + Issn = {17590876}, + Journal = {Wiley Interdiscip. Rev. Comput. Mol. Sci.}, + Language = {en}, + Month = dec, + Pages = {e1344}, + Shorttitle = {The {{GW}} Approximation}, + Title = {The {{GW}} Approximation: Content, Successes and Limitations: {{The GW}} Approximation}, + Year = {2017}, + Bdsk-Url-1 = {https://dx.doi.org/10.1002/wcms.1344}} + +@article{Ren_2013, + Author = {Ren, Xinguo and Rinke, Patrick and Scuseria, Gustavo E. and Scheffler, Matthias}, + Date-Modified = {2018-04-14 07:32:03 +0000}, + Doi = {10.1103/PhysRevB.88.035120}, + File = {/Users/loos/Zotero/storage/HMTI4LPK/Ren_2013.pdf}, + Issn = {1098-0121, 1550-235X}, + Journal = {Phys. Rev. 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Phys.}, + Language = {en}, + Month = apr, Number = {16}, Pages = {164111}, - Title = {Excited States Using Semistochastic Heat-Bath Configuration Interaction}, - Url = {https://doi.org/10.1063/1.4998614}, - Volume = {147}, - Year = {2017}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.4998614}} + Title = {Stochastic Evaluation of Second-Order {{Dyson}} Self-Energies}, + Volume = {138}, + Year = {2013}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4801862}} -@article{stochastic_pt_yan, - Author = {Yann Garniron and Anthony Scemama and Pierre-Fran{\c c}ois Loos and Michel Caffarel}, - Doi = {10.1063/1.4992127}, +@article{Stan_2009, + Author = {Stan, Adrian and Dahlen, Nils Erik and {van Leeuwen}, Robert}, + Doi = {10.1063/1.3089567}, + File = {/Users/loos/Zotero/storage/M4YMAWCH/Stan_2009.pdf}, + Issn = {0021-9606, 1089-7690}, Journal = {J. Chem. Phys.}, - Number = {3}, - Pages = {034101}, - Title = {Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory}, - Url = {https://doi.org/10.1063/1.4992127}, - Volume = {147}, - Year = {2017}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.4992127}} + Language = {en}, + Month = mar, + Number = {11}, + Pages = {114105}, + Title = {Levels of Self-Consistency in the {{GW}} Approximation}, + Volume = {130}, + Year = {2009}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.3089567}} -@article{GorSav-PRA-06, - Author = {Gori-Giorgi, Paola and Savin, Andreas}, - Date-Modified = {2019-05-13 20:55:31 +0200}, - Doi = {10.1103/PhysRevA.73.032506}, - Issue = {3}, - Journal = {Phys. Rev. A}, - Month = {Mar}, - Numpages = {9}, - Pages = {032506}, - Publisher = {American Physical Society}, - Title = {Properties Of Short-Range And Long-Range Correlation Energy Density Functionals From Electron-Electron Coalescence}, - Url = {https://link.aps.org/doi/10.1103/PhysRevA.73.032506}, - Volume = {73}, - Year = {2006}, - Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.73.032506}, - Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevA.73.032506}} +@article{Leng_2016, + 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.}, + 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}, + Volume = {6}, + Year = {2016}, + Bdsk-Url-1 = {https://dx.doi.org/10.1002/wcms.1265}} -@article{HalHelJorKloKocOlsWil-CPL-98, - Abstract = {Valence and all-electron correlation energies of Ne, N2, and H2O at fixed experimental geometries are computed at the levels of second-order perturbation theory (MP2) and coupled cluster theory with singles and doubles excitations (CCSD), and singles and doubles excitations with a perturbative triples correction (CCSD(T)). Correlation-consistent polarized valence and core-valence basis sets up to sextuple zeta quality are employed. Guided by basis-set limits established by rij-dependent methods, a number of extrapolation schemes for use with the correlation-consistent basis sets are investigated. Among the schemes considered here, a linear least-squares procedure applied to the quintuple and sextuple zeta results yields the most accurate extrapolations.}, - Author = {Asger Halkier and Trygve Helgaker and Poul J{\o}rgensen and Wim Klopper and Henrik Koch and Jeppe Olsen and Angela K. Wilson}, - Date-Modified = {2019-05-13 21:01:16 +0200}, - Doi = {https://doi.org/10.1016/S0009-2614(98)00111-0}, - Issn = {0009-2614}, - Journal = {Chem. Phys. Lett.}, - Number = {3}, - Pages = {243 - 252}, - Title = {Basis-Set Convergence In Correlated Calculations On Ne, N2, And H2O}, - Url = {http://www.sciencedirect.com/science/article/pii/S0009261498001110}, - Volume = {286}, - Year = {1998}, - Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261498001110}, - Bdsk-Url-2 = {https://doi.org/10.1016/S0009-2614(98)00111-0}} +@article{Kaplan_, + Author = {Kaplan, Ferdinand}, + File = {/Users/loos/Zotero/storage/XM6HJ3SR/Kaplan_PhD.pdf}, + Shorttitle = {Quasiparticle {{Self}}-{{Consistent GW}}-{{Approximation}} for {{Molecules}}}, + Title = {Quasiparticle {{Self}}-{{Consistent GW}}-{{Approximation}} for {{Molecules}}: {{Calculation}} of {{Single}}-{{Particle Excitation Energies}} for {{Molecules}}}} -@article{DasHer-JCC-17, - Author = {Dasgupta, Saswata and Herbert, John M.}, - Doi = {10.1002/jcc.24761}, - Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.24761}, - Journal = {J. Comput. Chem.}, - Number = {12}, - Pages = {869-882}, - Title = {Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3}, - Volume = {38}, - Year = {2017}, - Bdsk-Url-1 = {https://doi.org/10.1002/jcc.24761}} +@article{Ke_2011, + Author = {Ke, San-Huang}, + Date-Modified = {2018-04-14 07:26:29 +0000}, + Doi = {10.1103/PhysRevB.84.205415}, + File = {/Users/loos/Zotero/storage/98P28A6E/Ke_2011.pdf}, + 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}, + Volume = {84}, + Year = {2011}, + Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevB.84.205415}} -@article{Tenno-CPL-04, - Abstract = {We employ the Slater-type function as a geminal basis function to incorporate the inter-electron distance in explicitly correlated theory. It is shown that the use of the Slater-type geminals confers numerical and computational advantages over the previous explicitly correlated methods. The performance of the resulting method is examined in some benchmark calculations at the second order M{\o}ller--Plesset perturbation theory. The results reveal that the Slater-type function is promising compared to the ordinary Gaussian-type geminals and linear r12 function.}, - Author = {Seiichiro Ten-no}, - Date-Modified = {2019-05-13 20:12:36 +0200}, - Doi = {https://doi.org/10.1016/j.cplett.2004.09.041}, - Issn = {0009-2614}, +@article{Knowles_1985, + 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 = {56 - 61}, - Title = {Initiation Of Explicitly Correlated Slater-Type Geminal Theory}, - Url = {http://www.sciencedirect.com/science/article/pii/S000926140401379X}, - Volume = {398}, + Pages = {8--12}, + Title = {The Calculation of Higher-Order Energies in the Many-Body Perturbation Theory Series}, + Volume = {113}, + Year = {1985}} + +@article{Knowles_1989, + 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}, + Year = {1989}} + +@article{Kotani_2007, + Author = {Kotani, Takao and {van Schilfgaarde}, Mark and Faleev, Sergey V.}, + Date-Modified = {2018-04-14 07:31:28 +0000}, + Doi = {10.1103/PhysRevB.76.165106}, + File = {/Users/loos/Zotero/storage/FIMWDS7X/Kotani_2007.pdf}, + 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}, + Volume = {76}, + Year = {2007}, + Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevB.76.165106}} + +@article{Koval_2014, + Author = {Koval, P. and Foerster, D. and S{\'a}nchez-Portal, D.}, + Date-Modified = {2018-04-14 07:24:04 +0000}, + Doi = {10.1103/PhysRevB.89.155417}, + File = {/Users/loos/Zotero/storage/G3WW5DMD/Koval_2014.pdf}, + 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}, + Year = {2014}, + Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevB.89.155417}} + +@article{Krause_2017, + Author = {Krause, Katharina and Klopper, Wim}, + Doi = {10.1002/jcc.24688}, + File = {/Users/loos/Zotero/storage/4XKBP9ZQ/Krause_2016.pdf}, + Issn = {01928651}, + Journal = {J. Comput. Chem.}, + Language = {en}, + Month = mar, + Number = {6}, + Pages = {383--388}, + Title = {Implementation of the {{Bethe}}-{{Salpeter}} Equation in the {{TURBOMOLE}} Program}, + Volume = {38}, + Year = {2017}, + Bdsk-Url-1 = {https://dx.doi.org/10.1002/jcc.24688}} + +@article{Ku_2002, + Author = {Ku, Wei and Eguiluz, Adolfo G.}, + Date-Modified = {2018-04-14 07:25:01 +0000}, + Doi = {10.1103/PhysRevLett.89.126401}, + File = {/Users/loos/Zotero/storage/AATBUYZP/Ku_2002.pdf}, + 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}}}, + Volume = {89}, + Year = {2002}, + Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevLett.89.126401}} + +@article{Kutepov_2016, + Author = {Kutepov, Andrey L.}, + Date-Modified = {2018-04-14 07:25:13 +0000}, + Doi = {10.1103/PhysRevB.94.155101}, + File = {/Users/loos/Zotero/storage/G69H55JQ/Kutepov_2016.pdf}, + 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}, + Year = {2016}, + Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevB.94.155101}} + +@article{Kutepov_2017, + Author = {Kutepov, A. L. and Kotliar, G.}, + Date-Modified = {2018-04-14 07:25:34 +0000}, + Doi = {10.1103/PhysRevB.96.035108}, + File = {/Users/loos/Zotero/storage/LHWCGLTR/Kutepov_2017.pdf}, + 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}, + Year = {2017}, + Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevB.96.035108}} + +@article{Lani_2012, + Author = {Lani, Giovanna and Romaniello, Pina and Reining, Lucia}, + Doi = {10.1088/1367-2630/14/1/013056}, + 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}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {https://dx.doi.org/10.1088/1367-2630/14/1/013056}} + +@article{Li_2017, + Author = {Li, Jing and Holzmann, Markus and Duchemin, Ivan and Blase, Xavier and Olevano, Valerio}, + Date-Modified = {2018-04-14 07:19:11 +0000}, + Doi = {10.1103/PhysRevLett.118.163001}, + File = {/Users/loos/Zotero/storage/C5UCU783/Li_2017.pdf}, + 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}, + Year = {2017}, + Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevLett.118.163001}} + +@article{Maebashi_2011, + Author = {Maebashi, Hideaki and Takada, Yasutami}, + Date-Modified = {2018-04-14 07:29:04 +0000}, + Doi = {10.1103/PhysRevB.84.245134}, + File = {/Users/loos/Zotero/storage/QXM683TM/Maebashi_2011.pdf}, + 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}, + Year = {2011}, + Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevB.84.245134}} + +@article{Mahan_1989, + 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}, + Year = {1989}} + +@article{Head-Gordon_1999, + Author = {Head-Gordon, Martin and Oumi, Manabu and Maurice, David}, + Doi = {10.1080/00268979909482996}, + File = {/Users/loos/Zotero/storage/TDLEI2LU/Head-Gordon_1999.pdf}, + 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}, + Year = {1999}, + Bdsk-Url-1 = {https://dx.doi.org/10.1080/00268979909482996}} + +@article{Hedin_1965, + Author = {Hedin, Lars}, + Date-Modified = {2018-07-05 09:34:29 +0000}, + 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}, + Year = {1965}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRev.139.A796}} + +@article{Ohnishi_2016, + Author = {Ohnishi, Yu-ya and Ten-no, Seiichiro}, + Doi = {10.1002/jcc.24468}, + File = {/Users/loos/Zotero/storage/6QF6TQIF/Ohnishi_2016.pdf}, + 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: {{FULL PAPER}}}, + Volume = {37}, + Year = {2016}, + Bdsk-Url-1 = {https://dx.doi.org/10.1002/jcc.24468}} + +@article{Hellgren_2015, + Author = {Hellgren, Maria and Caruso, Fabio and Rohr, Daniel R. and Ren, Xinguo and Rubio, Angel and Scheffler, Matthias and Rinke, Patrick}, + Date-Modified = {2018-04-14 07:22:53 +0000}, + Doi = {10.1103/PhysRevB.91.165110}, + File = {/Users/loos/Zotero/storage/CXHEK6Z6/Hellgren_2015.pdf}, + 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}, + Year = {2015}, + Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevB.91.165110}} + +@article{Steinbeck_2000, + 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}, + Year = {2000}} + +@article{Hindgren_1997, + 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}, + Volume = {56}, + Year = {1997}} + +@article{Hirata_2015, + Author = {Hirata, So and Hermes, Matthew R. and Simons, Jack and Ortiz, J. V.}, + Doi = {10.1021/acs.jctc.5b00005}, + File = {/Users/loos/Zotero/storage/FECAFSNP/Hirata_2015.pdf}, + 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}, + Year = {2015}, + Bdsk-Url-1 = {https://dx.doi.org/10.1021/acs.jctc.5b00005}} + +@article{Hirata_2017, + Author = {Hirata, So and Doran, Alexander E. and Knowles, Peter J. and Ortiz, J. V.}, + Doi = {10.1063/1.4994837}, + File = {/Users/loos/Zotero/storage/XYSAJSW4/Hirata_2017.pdf}, + 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}, + Volume = {147}, + Year = {2017}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4994837}} + +@article{Hung_2016, + Author = {Hung, Linda and {da Jornada}, Felipe H. and Souto-Casares, Jaime and Chelikowsky, James R. and Louie, Steven G. and {\"O}{\u g}{\"u}t, Serdar}, + Date-Modified = {2018-04-14 07:21:28 +0000}, + Doi = {10.1103/PhysRevB.94.085125}, + File = {/Users/loos/Zotero/storage/YVJNGCM7/Hung_2016.pdf}, + 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}, + Volume = {94}, + Year = {2016}, + Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevB.94.085125}} + +@article{Hung_2017, + Author = {Hung, Linda and Bruneval, Fabien and Baishya, Kopinjol and {\"O}{\u g}{\"u}t, Serdar}, + Doi = {10.1021/acs.jctc.7b00123}, + File = {/Users/loos/Zotero/storage/PHJQ6KXT/Hung_2017.pdf}, + 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}, + Year = {2017}, + Bdsk-Url-1 = {https://dx.doi.org/10.1021/acs.jctc.7b00123}} + +@article{Wilhelm_2018, + Author = {Wilhelm, Jan and Golze, Dorothea and Talirz, Leopold and Hutter, J{\"u}rg and Pignedoli, Carlo A.}, + Doi = {10.1021/acs.jpclett.7b02740}, + File = {/Users/loos/Zotero/storage/3Q9NY2YU/Wilhelm_2018.pdf}, + Issn = {1948-7185}, + Journal = {J. Phys. Chem. Lett.}, + Language = {en}, + Month = jan, + Number = {2}, + Pages = {306--312}, + Title = {Toward {{{\emph{GW}}}} {{Calculations}} on {{Thousands}} of {{Atoms}}}, + Volume = {9}, + Year = {2018}, + Bdsk-Url-1 = {https://dx.doi.org/10.1021/acs.jpclett.7b02740}} + +@article{vanSetten_2018, + Author = {{van Setten}, Michiel J. and Costa, Ramon and Vi{\~n}es, Francesc and Illas, Francesc}, + Doi = {10.1021/acs.jctc.7b01192}, + File = {/Users/loos/Zotero/storage/2KY9G5DS/vanSetten_2018.pdf}, + 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}, + Year = {2018}, + Bdsk-Url-1 = {https://dx.doi.org/10.1021/acs.jctc.7b01192}} + +@article{vanAggelen_2013, + Author = {{van Aggelen}, Helen and Yang, Yang and Yang, Weitao}, + Doi = {10.1103/PhysRevA.88.030501}, + File = {/Users/loos/Zotero/storage/QWPW6HYS/vanAggelen_2013.pdf}, + 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}, + Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevA.88.030501}} + +@article{vanAggelen_2014, + Author = {{van Aggelen}, Helen and Yang, Yang and Yang, Weitao}, + Doi = {10.1063/1.4865816}, + File = {/Users/loos/Zotero/storage/JPZDDCA4/vanAggelen_2014.pdf}, + 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}, + Year = {2014}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4865816}} + +@article{vanSetten_2013, + Author = {{van Setten}, M. J. and Weigend, F. and Evers, F.}, + Doi = {10.1021/ct300648t}, + File = {/Users/loos/Zotero/storage/SLTIFNCK/vanSetten_2013.pdf}, + 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}}}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {https://dx.doi.org/10.1021/ct300648t}} + +@article{Trofimov_2002, + Author = {Trofimov, A. B. and Stelter, G. and Schirmer, J.}, + Doi = {10.1063/1.1504708}, + File = {/Users/loos/Zotero/storage/BFV2TPGP/Trofimov_2002.pdf}, + 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}, + Volume = {117}, + Year = {2002}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.1504708}} + +@article{Trofimov_2005, + Author = {Trofimov, A. B. and Schirmer, J.}, + Doi = {10.1063/1.2047550}, + File = {/Users/loos/Zotero/storage/DVPFF5F8/Trofimov_2005.pdf}, + 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}, + Year = {2005}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.2047550}} + +@article{Trofimov_2006, + Author = {Trofimov, A.B. and Krivdina, I.L. and Weller, J. and Schirmer, J.}, + Doi = {10.1016/j.chemphys.2006.07.015}, + File = {/Users/loos/Zotero/storage/IYH37EES/Trofimov_2006.pdf}, + 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}, + Year = {2006}, + Bdsk-Url-1 = {https://dx.doi.org/10.1016/j.chemphys.2006.07.015}} + +@article{Umari_2009, + Author = {Umari, P. and Stenuit, Geoffrey and Baroni, Stefano}, + Doi = {10.1103/PhysRevB.79.201104}, + File = {/Users/loos/Zotero/storage/PXE8MFW3/Umari_2009.pdf}, + 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}, + Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevB.79.201104}} + +@article{Tiago_2006, + Author = {Tiago, Murilo L. and Chelikowsky, James R.}, + Doi = {10.1103/PhysRevB.73.205334}, + File = {/Users/loos/Zotero/storage/3YTWEDNW/Tiago_2006.pdf}, + 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}, + Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevB.73.205334}} + +@article{Ou_2016, + Author = {Ou, Qi and Subotnik, Joseph E.}, + Doi = {10.1021/acs.jpca.6b03294}, + File = {/Users/loos/Zotero/storage/9L34S2JP/Ou_2016.pdf}, + 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}}}, + Volume = {120}, + Year = {2016}, + Bdsk-Url-1 = {https://dx.doi.org/10.1021/acs.jpca.6b03294}} + +@article{Ou_2018, + Author = {Ou, Qi and Subotnik, Joseph E.}, + Doi = {10.1021/acs.jctc.7b00246}, + File = {/Users/loos/Zotero/storage/2J2XU5F7/Ou_2017.pdf}, + 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}}}, + Volume = {14}, + Year = {2018}, + Bdsk-Url-1 = {https://dx.doi.org/10.1021/acs.jctc.7b00246}} + +@article{Romaniello_2009, + Author = {Romaniello, P. and Guyot, S. and Reining, L.}, + Doi = {10.1063/1.3249965}, + File = {/Users/loos/Zotero/storage/WCWVRT3M/Romaniello_2009.pdf}, + 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}, + Volume = {131}, + Year = {2009}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.3249965}} + +@article{Romaniello_2012, + Author = {Romaniello, Pina and Bechstedt, Friedhelm and Reining, Lucia}, + Date-Modified = {2018-04-14 07:32:24 +0000}, + Doi = {10.1103/PhysRevB.85.155131}, + File = {/Users/loos/Zotero/storage/PLHVA772/Romaniello_2012.pdf}, + 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}, + Volume = {85}, + Year = {2012}, + Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevB.85.155131}} + +@article{Tarantino_2017, + Author = {Tarantino, Walter and Romaniello, Pina and Berger, J. A. and Reining, Lucia}, + Date-Modified = {2018-04-14 07:27:03 +0000}, + Doi = {10.1103/PhysRevB.96.045124}, + File = {/Users/loos/Zotero/storage/PE5YGU7F/Romaniello_2017.pdf}, + 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}, + Volume = {96}, + Year = {2017}, + Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevB.96.045124}} + +@article{Rostgaard_2010, + Author = {Rostgaard, C. and Jacobsen, K. W. and Thygesen, K. S.}, + Date-Modified = {2018-04-14 07:23:37 +0000}, + Doi = {10.1103/PhysRevB.81.085103}, + File = {/Users/loos/Zotero/storage/4665L3NK/Rostgaard_2010.pdf}, + Issn = {1098-0121, 1550-235X}, + Journal = {Phys. Rev. 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Phys.: Condensed Matter}, + Number = {13}, + Pages = {135602}, + Title = {Many-body perturbation theory and non-perturbative approaches: screened interaction as the key ingredient}, + Volume = {30}, + Year = {2018}} + +@article{Romaniello_2009_JCP, + Author = {Romaniello,P. and Sangalli,D. and Berger,J. A. and Sottile,F. and Molinari,L. G. and Reining,L. and Onida,G.}, + Doi = {10.1063/1.3065669}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {044108}, + Title = {Double excitations in finite systems}, + Volume = {130}, + Year = {2009}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3065669}} + +@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}, + Title = {Nonexistence of the Luttinger-Ward Functional and Misleading Convergence of Skeleton Diagrammatic Series for Hubbard-Like Models}, + Volume = {114}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.114.156402}} + +@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}, + Title = {Divergent Precursors of the Mott-Hubbard Transition at the Two-Particle Level}, + Volume = {110}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.110.246405}} + +@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}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.94.235108}} + +@article{Rossi_2015, + Abstract = {Recently, Kozik, Ferrero and Georges discovered numerically that for a family of fundamental models of interacting fermions, the self-energy ##IMG## [http://ej.iop.org/images/1751-8121/48/48/485202/jpaaa05f8ieqn1.gif] {${\rm{\Sigma }}[G]$} is a multi-valued functional of the fully dressed single-particle propagator G , and that the skeleton diagrammatic series ##IMG## [http://ej.iop.org/images/1751-8121/48/48/485202/jpaaa05f8ieqn2.gif] {${{\rm{\Sigma }}}_{{\rm{bold}}}[G]$} converges to the wrong branch above a critical interaction strength. We consider the zero space-time dimensional case, where the same mathematical phenomena appear from elementary algebra. We also find a similar phenomenology for the fully bold formalism built on the fully dressed single-particle propagator and pair propagator.}, + 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}} + +@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}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.119.056402}} diff --git a/Manuscript/GW-srDFT.tex b/Manuscript/GW-srDFT.tex index f603f4e..f7493c0 100644 --- a/Manuscript/GW-srDFT.tex +++ b/Manuscript/GW-srDFT.tex @@ -179,7 +179,7 @@ % \centering % \includegraphics[width=\linewidth]{TOC} %\end{wrapfigure} -Similarly to other electron correlation methods, many-body perturbation theory methods, such as the so-called GW approximation, suffer from the usual slow convergence of energetic properties with respect to the size of the one-electron basis functions due to the lack of explicit electron-electron terms modeling the infamous electron-electron cusp. +Similarly to other electron correlation methods, many-body perturbation theory methods, such as the so-called GW approximation, suffer from the usual slow convergence of energetic properties with respect to the size of the one-electron basis set due to the lack of explicit electron-electron terms modeling the infamous electron-electron cusp. Here, we propose a density-based basis set correction based on short-range correlation density functionals which significantly speed up the convergence of energetics towards the complete basis set limit. \end{abstract} @@ -189,7 +189,10 @@ Here, we propose a density-based basis set correction based on short-range corre \section{Introduction} \label{sec:intro} %%%%%%%%%%%%%%%%%%%%%%%% -The so-called GW approximation has a long and successful history in the calculation of the electronic structure of solids \cite{Aryasetiawan_1998, Onida_2002, Reining_2017} and is getting increasingly popular in molecular systems \cite{Blase_2011, Faber_2011, Bruneval_2012, Bruneval_2013, Bruneval_2015, Bruneval_2016, Bruneval_2016a, Boulanger_2014, Blase_2016, Li_2017, Hung_2016, Hung_2017, vanSetten_2015, vanSetten_2018, Ou_2016, Ou_2018, Faber_2014} thanks to efficient implementation relying on local basis functions. \cite{Blase_2011, Blase_2018, Bruneval_2016, vanSetten_2013, Kaplan_2015, Kaplan_2016, Krause_2017, Caruso_2012, Caruso_2013, Caruso_2013a, Caruso_2013b}. +The purpose of many-body perturbation theory (MBPT) is to solve the formidable many-body problem by adding the electron-electron Coulomb interaction perturbatively starting from an independent-particle model. +In MBPT, the ``screening'' of the Coulomb interaction plays a central role, and is responsible for a rich variety of phenomena that would be otherwise absent (such as quasiparticle satellites and lifetimes). + +The so-called GW approximation is the workhorse of MBPT and has a long and successful history in the calculation of the electronic structure of solids \cite{Aryasetiawan_1998, Onida_2002, Reining_2017} and is getting increasingly popular in molecular systems \cite{Blase_2011, Faber_2011, Bruneval_2012, Bruneval_2013, Bruneval_2015, Bruneval_2016, Bruneval_2016a, Boulanger_2014, Blase_2016, Li_2017, Hung_2016, Hung_2017, vanSetten_2015, vanSetten_2018, Ou_2016, Ou_2018, Faber_2014} thanks to efficient implementation relying on local basis functions. \cite{Blase_2011, Blase_2018, Bruneval_2016, vanSetten_2013, Kaplan_2015, Kaplan_2016, Krause_2017, Caruso_2012, Caruso_2013, Caruso_2013a, Caruso_2013b} The GW approximation stems from the acclaimed Hedin's equations \cite{Hedin_1965} \begin{subequations} \begin{align} @@ -212,31 +215,43 @@ The GW approximation stems from the acclaimed Hedin's equations \cite{Hedin_1965 & \Sigma(12) = i \int G(13) W(14) \Gamma(324) d(34), \end{align} \end{subequations} -which connects the Green function $G$, its non-interacting version $G_0$, the irreducible vertex function $\Gamma$, the irreducible polarizability $P$, the dynamically-screened Coulomb interaction $W$ -and the self-energy $\Sigma$, where $v$ is the bare Coulomb interaction, $\delta(12)$ is Dirac's delta function \cite{NISTbook} and $(1)$ is a composite coordinate gathering spin, space and time variables $(\sigma_1,\br{1},t_1)$ +which connects the Green's function $G$, its non-interacting version $G_0$, the irreducible vertex function $\Gamma$, the irreducible polarizability $P$, the dynamically-screened Coulomb interaction $W$ +and the self-energy $\Sigma$, where $v$ is the bare Coulomb interaction, $\delta(12)$ is Dirac's delta function \cite{NISTbook} and $(1)$ is a composite coordinate gathering spin, space and time variables $(\sigma_1,\br{1},t_1)$. Within the GW approximation, one bypasses the calculation of the vertex corrections by setting \cite{Aryasetiawan_1998, Onida_2002, Reining_2017, Blase_2018} \begin{equation} \label{eq:GW} \Gamma(123) = \delta(12) \delta(13). \end{equation} - -Depending on the degree of self-consistency one is willing to do, there exists several types of GW calculations. -The simplest and most popular variant is perturbative GW, or {\GOWO}, \cite{Hybertsen_1985a, Hybertsen_1986} which has been widely used in the literature to study solids, atoms and molecules. \cite{Bruneval_2012, Bruneval_2013, vanSetten_2015, vanSetten_2018} +Depending on the degree of self-consistency one is willing to perform, there exists several types of GW calculations. \cite{Loos_2018} +The simplest and most popular variant of GW is perturbative GW, or {\GOWO}, \cite{Hybertsen_1985a, Hybertsen_1986} which has been widely used in the literature to study solids, atoms and molecules. \cite{Bruneval_2012, Bruneval_2013, vanSetten_2015, vanSetten_2018} For finite systems such as atoms and molecules, partially or fully self-consistent GW methods have shown great promise. \cite{Ke_2011, Blase_2011, Faber_2011, Caruso_2012, Caruso_2013, Caruso_2013a, Caruso_2013b, Koval_2014, Hung_2016, Blase_2018, Jacquemin_2017} +Similarly to other electron correlation methods, MBPT methods suffer from the usual slow convergence of energetic properties with respect to the size of the one-electron basis set. +Pioneered by Hyllerras \cite{Hyl-ZP-29} in the 1930's and popularized in the 1990's by Kutzelnigg and coworkers, \cite{NogKut-JCP-94,KutMor-ZPD-96,Kut-TCA-85,KutKlo-JCP-91} (and subsequently others \cite{KonBisVal-CR-12, HatKloKohTew-CR-12, TenNog-WIREs-12, GruHirOhnTen-JCP-17}) this can be tracked down to the lack of explicit electron-electron terms modeling the infamous electron-electron Kato cusp. \cite{Kat-CPAM-57} + +The basis-set correction presented here follow a different avenue, and relies on the range-separated density-functional theory (RS-DFT) formalism to capture, thanks to a short-range correlation functional, the missing part of the short-range correlation effects. \cite{GinPraFerAssSavTou-JCP-18, LooPraSceTouGin-JPCL-19} +As we shall illustrate later on in this manuscript, it significantly speeds up the convergence of energetics towards the complete basis set (CBS) limit. + +Explicitly correlated F12 correction schemes have been derived for second-order Green's function methods (GF2) \cite{SzaboBook, Casida_1989, Casida_1991, Stefanucci_2013, Ortiz_2013, Phillips_2014, Phillips_2015, Rusakov_2014, Rusakov_2016, Hirata_2015, Hirata_2017, Loos_2018} by Ten-no and coworkers \cite{Ohnishi_2016, Johnson_2018} and Valeev and coworkers. \cite{Pavosevic_2017, Teke_2019} +However, to the best of our knowledge, a F12-based correction for GW has not been designed yet. + +In the present manuscript, we illustrate the performance of the density-based basis set correction on ionization potentials (IPs) obtained within {\GOWO}. +Note that the the present basis set correction can be straightforwardly applied to other properties (e.g., electron affinities and fundamental gap), as well as other flavours of GW or Green's function-based methods, such as GF2 (and its higher-order variants). +Moreover, we are currently investigating the performances of the present approach for linear response theory, in order to speed up the convergence of excitation energies obtained within the random-phase approximation (RPA) \cite{Dreuw_2005} and Bethe-Salpeter equation (BSE) formalism. \cite{Strinati_1988, Leng_2016, Blase_2018} + The paper is organised as follows. -%In Sec.~\ref{sec:paradigm}, we briefly review the GW equations for spherium. -%Section~\ref{sec:green} provides details about our perturbative and self-consistent GW implementations, and give the expression of the self-energy for GF2 and GW+SOSEX. +In Sec.~\ref{sec:theory}, we provide details about the theory behind the present basis set correction and its adaptation to GW methods. Results are reported and discussed in Sec.~\ref{sec:results}. Finally, we draw our conclusions in Sec.~\ref{sec:conclusion}. -Atomic units are used throughout. +Unless otherwise stated, atomic units are used throughout. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \section{Theory} +\label{sec:theory} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\subsection{Many-body Green-function theory with DFT basis-set correction} +\subsection{Many-body Green's function theory with DFT basis-set correction} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Following Ref.~\onlinecite{GinPraFerAssSavTou-JCP-18}, we start by defining, for a $N$-electron system with nuclei-electron potential $v_\text{ne}(\b{r})$, the approximate ground-state energy for one-electron densities $n$ which are ``representable'' in a finite basis set ${\cal B}$ @@ -253,34 +268,34 @@ where $F^{\cal B}[n]$ is the Levy-Lieb density functional with wave functions $\ \begin{equation} F^{\cal B}[n] = \min_{\Psi^{\cal B}\to n} \bra{\Psi^{\cal B}} \hat{T} + \hat{W}_\text{ee}\ket{\Psi^{\cal B}}, \end{equation} -and $\bar{E}^{\cal B}[n]$ is the complementary basis-correction density functional. In the present work, instead of using wave-function methods for calculating $F^{\cal B}[n]$, we reexpress it with a contrained search over $N$-representable one-electron Green functions $G^{\cal B}(\b{r},\b{r}',\omega)$ representable in the basis set ${\cal B}$ +and $\bar{E}^{\cal B}[n]$ is the complementary basis-correction density functional. In the present work, instead of using wave-function methods for calculating $F^{\cal B}[n]$, we reexpress it with a contrained search over $N$-representable one-electron Green's functions $G^{\cal B}(\b{r},\b{r}',\omega)$ representable in the basis set ${\cal B}$ \begin{equation} F^{\cal B}[n] = \min_{G^{\cal B}\to n} \Omega^{\cal B}[G^{\cal B}], \label{FBn} \end{equation} -where $\Omega^{\cal B}[G]$ is chosen to be a Klein-like energy functional of the Green function (see, e.g., Refs.~\onlinecite{SteLee-BOOK-13,MarReiCep-BOOK-16,DahLee-JCP-05,DahLeeBar-IJQC-05,DahLeeBar-PRA-06}) +where $\Omega^{\cal B}[G]$ is chosen to be a Klein-like energy functional of the Green's function (see, e.g., Refs.~\onlinecite{SteLee-BOOK-13,MarReiCep-BOOK-16,DahLee-JCP-05,DahLeeBar-IJQC-05,DahLeeBar-PRA-06}) \begin{equation} \Omega^{\cal B}[G] = \Tr \left[\ln ( - G ) \right] - \Tr \left[ (G_\text{s}^{\cal B})^{-1} G -1 \right] + \Phi_\text{Hxc}^{\cal B}[G], \label{OmegaB} \end{equation} -where $(G_\text{s}^{\cal B})^{-1}$ is the projection into ${\cal B}$ of the inverse free-particle Green function $(G_\text{s})^{-1}(\b{r},\b{r}',\omega)= (\omega + (1/2) \nabla_\b{r}^2 )\delta(\b{r}-\b{r}')$ and we have used the notation $\Tr [A B] = 1/(2\pi i) \int_{-\infty}^{+\infty} \! \d \omega \, e^{i \omega 0^+} \! \iint \! \d \b{r} \d \b{r}' A(\b{r},\b{r}',\omega) B(\b{r}',\b{r},\omega)$. In Eq.~(\ref{OmegaB}), $\Phi_\text{Hxc}^{\cal B}[G]$ is a Hartree-exchange-correlation (Hxc) functional of the Green functional such as its functional derivatives yields the Hxc self-energy in the basis: $\delta \Phi_\text{Hxc}^{\cal B}[G]/\delta G(\b{r},\b{r}',\omega) = \Sigma_\text{Hxc}^{\cal B}[G](\b{r},\b{r}',\omega)$. Inserting Eqs.~(\ref{Fn}) and~(\ref{FBn}) into Eq.~(\ref{E0B}), we finally arrive at +where $(G_\text{s}^{\cal B})^{-1}$ is the projection into ${\cal B}$ of the inverse free-particle Green's function $(G_\text{s})^{-1}(\b{r},\b{r}',\omega)= (\omega + (1/2) \nabla_\b{r}^2 )\delta(\b{r}-\b{r}')$ and we have used the notation $\Tr [A B] = 1/(2\pi i) \int_{-\infty}^{+\infty} \! \d \omega \, e^{i \omega 0^+} \! \iint \! \d \b{r} \d \b{r}' A(\b{r},\b{r}',\omega) B(\b{r}',\b{r},\omega)$. In Eq.~(\ref{OmegaB}), $\Phi_\text{Hxc}^{\cal B}[G]$ is a Hartree-exchange-correlation (Hxc) functional of the Green's functional such as its functional derivatives yields the Hxc self-energy in the basis: $\delta \Phi_\text{Hxc}^{\cal B}[G]/\delta G(\b{r},\b{r}',\omega) = \Sigma_\text{Hxc}^{\cal B}[G](\b{r},\b{r}',\omega)$. Inserting Eqs.~(\ref{Fn}) and~(\ref{FBn}) into Eq.~(\ref{E0B}), we finally arrive at \begin{equation} E_0^{\cal B} = \min_{G^{\cal B}} \left\{ \Omega^{\cal B}[G^{\cal B}] + \int v_\text{ne}(\b{r}) n_{G^{\cal B}}(\b{r}) \d\b{r} + \bar{E}^{\cal B}[n_{G^{\cal B}}] \right\}, \label{E0BGB} \end{equation} -where the minimization is over $N$-representable one-electron Green functions $G^{\cal B}(\b{r},\b{r}',\omega)$ representable in the basis set ${\cal B}$. +where the minimization is over $N$-representable one-electron Green's functions $G^{\cal B}(\b{r},\b{r}',\omega)$ representable in the basis set ${\cal B}$. The stationary condition from Eq.~(\ref{E0BGB}) gives the following Dyson equation \begin{equation} (G^{\cal B})^{-1} = (G_\text{0}^{\cal B})^{-1}- \Sigma_\text{Hxc}^{\cal B}[G^{\cal B}]- \bar{\Sigma}^{\cal B}[n_{G^{\cal B}}], \label{Dyson} \end{equation} -where $(G_\text{0}^{\cal B})^{-1}$ is the basis projection of the inverse non-interacting Green function with potential $v_\text{ne}(\b{r})$, +where $(G_\text{0}^{\cal B})^{-1}$ is the basis projection of the inverse non-interacting Green's function with potential $v_\text{ne}(\b{r})$, $(G_\text{0})^{-1}(\b{r},\b{r}',\omega)= (\omega + (1/2) \nabla_\b{r}^2 + v_\text{ne}(\b{r}) + \lambda)\delta(\b{r}-\b{r}')$ with the chemical potential $\lambda$, and $\bar{\Sigma}^{\cal B}$ is a frequency-independent local self-energy coming from functional derivative of the complementary basis-correction density functional \begin{equation} \bar{\Sigma}^{\cal B}[n](\b{r},\b{r}') = \bar{v}^{\cal B}[n](\b{r}) \delta(\b{r}-\b{r}'), \end{equation} -with $\bar{v}^{\cal B}[n](\b{r}) = \delta \bar{E}^{\cal B}[n] / \delta n(\b{r})$. The solution of the Dyson equation~(\ref{Dyson}) gives the Green function $G^{\cal B}(\b{r},\b{r}',\omega)$ which is not exact (even using the exact complementary basis-correction density functional $\bar{\Sigma}^{\cal B}[n]$) but should converge more rapidly with the basis set thanks to the presence of the basis-set correction $\bar{\Sigma}^{\cal B}$. Of course, in the complete-basis-set (CBS) limit, the basis-set correction vanishes, $\bar{\Sigma}^{{\cal B}\to \text{CBS}}=0$, and the Green function becomes exact, $G^{{\cal B}\to \text{CBS}}=G$. +with $\bar{v}^{\cal B}[n](\b{r}) = \delta \bar{E}^{\cal B}[n] / \delta n(\b{r})$. The solution of the Dyson equation~(\ref{Dyson}) gives the Green's function $G^{\cal B}(\b{r},\b{r}',\omega)$ which is not exact (even using the exact complementary basis-correction density functional $\bar{\Sigma}^{\cal B}[n]$) but should converge more rapidly with the basis set thanks to the presence of the basis-set correction $\bar{\Sigma}^{\cal B}$. Of course, in the complete-basis-set (CBS) limit, the basis-set correction vanishes, $\bar{\Sigma}^{{\cal B}\to \text{CBS}}=0$, and the Green's function becomes exact, $G^{{\cal B}\to \text{CBS}}=G$. %From Julien: %\begin{equation} @@ -446,7 +461,7 @@ Moreover, the infinitesimal $\eta$ has been set to zero. %%%%%%%%%%%%%%%%%%%%%%%% \section{Results and Discussion} -\label{sec:res} +\label{sec:results} %%%%%%%%%%%%%%%%%%%%%%%% In this section, we study a subset of atoms and molecules from the GW100 test set. @@ -544,7 +559,8 @@ IPs (in eV) of the 20 smallest molecule of the GW100 set computed at the {\GOWO} \begin{table*} \caption{ IPs (in eV) of the five canonical nucleobases computed at the {\GOWO}@PBE level of theory for various basis sets. -The deviation with respect to the {\GOWO}@PBE/def2-TQZVP extrapolated values are reported in square brackets. +The deviation with respect to the {\GOWO}@PBE/def2-TQZVP extrapolated values are reported in square brackets. +The CCSD(T)/def2-TZVPP and experimental results are reported for comparison purposes. \label{tab:DNA} } \begin{ruledtabular} @@ -601,12 +617,13 @@ The deviation with respect to the {\GOWO}@PBE/def2-TQZVP extrapolated values are %%%%%%%%%%%%%%%%%%%%%%%% \section{Conclusion} -\label{sec:ccl} +\label{sec:conclusion} %%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%% -%\section*{Supporting Information Available} +\section*{Supporting Information Available} %%%%%%%%%%%%%%%%%%%%%%%% +Additional graphs reporting the convergence of the ionization potentials of the 20 smallest molecules of the GW100 set. %%%%%%%%%%%%%%%%%%%%%%%% \begin{acknowledgements} @@ -617,6 +634,6 @@ This work has been supported through the EUR grant NanoX ANR-17-EURE-0009 in the \end{acknowledgements} %%%%%%%%%%%%%%%%%%%%%%%% -\bibliography{GW,GW-srDFT,GW-srDFT-control,biblio} +\bibliography{GW-srDFT,GW-srDFT-control,biblio} \end{document} diff --git a/Manuscript/GW.bib b/Manuscript/GW.bib deleted file mode 100644 index 4bd2eb7..0000000 --- a/Manuscript/GW.bib +++ /dev/null @@ -1,3795 +0,0 @@ -%% This BibTeX bibliography file was created using BibDesk. -%% http://bibdesk.sourceforge.net/ - -%% Created for Pierre-Francois Loos at 2018-09-01 12:03:55 +0200 - - -%% Saved with string encoding Unicode (UTF-8) - - - -@article{Lee_2018, - Author = {J. 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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}, - Volume = {141}, - Year = {2014}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.4903986}} - -@article{Ou_2015, - Author = {Ou, Qi and Bellchambers, Gregory D. and Furche, Filipp and Subotnik, Joseph E.}, - Date-Added = {2018-07-08 13:37:50 +0000}, - Date-Modified = {2018-07-08 13:37:50 +0000}, - Doi = {10.1063/1.4906941}, - File = {/Users/loos/Zotero/storage/8YBF69YK/Ou et al. - 2015 - First-order derivative couplings between excited s.pdf}, - 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}, - Year = {2015}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.4906941}} - -@article{Zhang_2015, - Author = {Zhang, Xing and Herbert, John M.}, - Date-Added = {2018-07-08 13:37:50 +0000}, - Date-Modified = {2018-07-08 13:37:50 +0000}, - Doi = {10.1063/1.4907376}, - File = {/Users/loos/Zotero/storage/DHB7LEFQ/Zhang and Herbert - 2015 - Analytic derivative couplings in time-dependent de.pdf}, - 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}, - Volume = {142}, - Year = {2015}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.4907376}} - -@article{DiSabatino_2016, - Author = {Di Sabatino, Stefano and Berger, J. A. and Reining, Lucia and Romaniello, Pina}, - Date-Added = {2018-07-06 11:15:19 +0000}, - Date-Modified = {2018-07-18 13:09:33 +0000}, - Doi = {10.1103/PhysRevB.94.155141}, - 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}, - Volume = {94}, - Year = {2016}, - Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.94.155141}} - -@article{DiSabatino_2015, - 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}, - Year = {2015}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.4926327}} - -@article{Gui_2018, - Abstract = {The performance of the Bethe-Salpeter equation (BSE) approach for the first-principles computation of singlet and triplet excitation energies of small organic, closed-shell molecules has been assessed with respect to the quasiparticle energies used on input, obtained at various levels of GW theory. In the corresponding GW computations, quasiparticle energies have been computed for all orbital levels by means of using full spectral functions. The assessment reveals that, for valence excited states, quasiparticle energies obtained at the levels of eigenvalue-only self-consistent (evGW) or quasiparticle self-consistent theory (qsGW) are required to obtain results of comparable accuracy as in timedependent density-functional theory (TDDFT) using a hybrid functional such as PBE0. In contrast to TDDFT, however, the BSE approach performs well not only for valence excited states but also for excited states with Rydberg or charge-transfer character. To demonstrate the applicability of the BSE approach, computation times are reported for a set of aromatic hydrocarbons. Furthermore, examples of computations of ordinary photoabsorption and electronic circular dichroism spectra are presented for (C60)2 and C84, respectively.}, - Author = {Gui, Xin and Holzer, Christof and Klopper, Wim}, - Date-Added = {2018-07-06 11:01:02 +0000}, - Date-Modified = {2018-07-06 11:04:53 +0000}, - Doi = {10.1021/acs.jctc.8b00014}, - File = {/Users/loos/Zotero/storage/IUX26JSD/Gui et al. - 2018 - Accuracy Assessment of iGWi Starting Points f.pdf}, - Issn = {1549-9618, 1549-9626}, - Journal = {J. Chem. Theory Comput.}, - Language = {en}, - Month = apr, - Number = {4}, - Pages = {2127-2136}, - Title = {Accuracy {{Assessment}} of {{{\emph{GW}}}} {{Starting Points}} for {{Calculating Molecular Excitation Energies Using}} the {{Bethe}}\textendash{{Salpeter Formalism}}}, - Volume = {14}, - Year = {2018}, - Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00014}} - -@article{Langre_2018, - Author = {M. F. Lange and T. C. Berkelbach}, - Date-Added = {2018-07-06 10:58:12 +0000}, - Date-Modified = {2018-07-06 11:05:42 +0000}, - Journal = {arXiv}, - Pages = {1805.00043}, - Title = {On The Relation Between Equation-of-Motion Coupled-Cluster Theory and the GW Approximation}, - Year = {2018}} - -@article{Parker_2016, - Author = {Parker, Shane M. and Roy, Saswata and Furche, Filipp}, - Date-Added = {2018-07-05 14:45:36 +0000}, - Date-Modified = {2018-07-05 14:45:36 +0000}, - 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}, - Language = {en}, - Month = oct, - Number = {13}, - Pages = {134105}, - Title = {Unphysical Divergences in Response Theory}, - Volume = {145}, - Year = {2016}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.4963749}} - -@article{Cave_2004, - Abstract = {The nature and energetics of the low-lying singlet states of polyenes have presented significant challenges for electronic structure methods. This is particularly true for conventional implementations of time-dependent density functional theory (TDDFT), which, because of their use of the adiabatic approximation, have difficulty in describing states of `doubly-excited character'. We show that use of our recently developed `Dressed TDDFT' approach provides a compact and accurate method for treating these doubly excited states, by use of a frequency-dependent exchange-correlation kernel. We present results for the vertical absorption energy for the 21Ag states of butadiene and hexatriene, and the vertical fluorescence and 0\textendash{}0 transitions for the 21Ag state of butadiene.}, - Author = {Cave, Robert J. and Zhang, Fan and Maitra, Neepa T. and Burke, Kieron}, - Date-Added = {2018-07-05 08:28:40 +0000}, - Date-Modified = {2018-07-05 09:24:39 +0000}, - Doi = {10.1016/j.cplett.2004.03.051}, - File = {/Users/loos/Zotero/storage/G6AZSCLV/Cave et al. - 2004 - A dressed TDDFT treatment of the 21Ag states of bu.pdf}, - 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}, - Year = {2004}, - Bdsk-Url-1 = {https://doi.org/10.1016/j.cplett.2004.03.051}} - -@article{Becke_1993, - Author = {A. D. Becke}, - Date-Added = {2018-07-04 21:18:18 +0000}, - Date-Modified = {2018-07-18 13:08:55 +0000}, - Doi = {10.1063/1.464913}, - Journal = {J. Chem. Phys.}, - Pages = {5648--5652}, - Title = {Density-Functional Thermochemistry. III. The Role of Exact Exchange}, - Volume = {98}, - Year = {1993}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.464913}} - -@article{Perdew_1996, - Author = {J. P. Perdew and K. Burke and M. Ernzerhof}, - Date-Added = {2018-07-04 21:11:12 +0000}, - Date-Modified = {2018-07-18 13:08:03 +0000}, - Doi = {10.1103/PhysRevLett.77.3865}, - Journal = {Phys. Rev. Lett.}, - Pages = {3865--3868}, - Title = {Generalized Gradient Approximation Made Simple}, - Volume = {77}, - Year = {1996}, - Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.77.3865}} - -@book{ParrBook, - Address = {Clarendon Press}, - Author = {R. G. Parr and W. Yang}, - Date-Added = {2018-07-04 21:10:00 +0000}, - Date-Modified = {2018-07-04 21:10:00 +0000}, - Keywords = {dft; qmech}, - Publisher = {Oxford}, - Title = {Density-functional theory of atoms and molecules}, - Year = {1989}} - -@article{Gill_1994, - Author = {P. M. W. Gill}, - Date-Added = {2018-07-04 20:48:56 +0000}, - Date-Modified = {2018-07-18 13:07:04 +0000}, - Doi = {10.1016/S0065-3276(08)60019-2}, - Journal = {Adv. Quantum Chem.}, - Pages = {141--205}, - Title = {Molecular Integrals Over Gaussian Basis Functions}, - Volume = {25}, - Year = {1994}, - Bdsk-Url-1 = {https://doi.org/10.1016/S0065-3276(08)60019-2}} - -@article{Pavlyukh_2017, - Author = {Y. 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Phys.}, - Pages = {5932}, - Title = {Double excitations within time-dependent density functional theory linear response}, - Volume = {120}, - Year = {2004}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.1651060}} - -@article{Caruso_2016, - Author = {F. Caruso and M. Dauth and M. J. {van Setten} and P. Rinke}, - Date-Added = {2018-06-29 11:23:57 +0000}, - Date-Modified = {2018-06-29 11:25:49 +0000}, - Doi = {10.1021/acs.jctc.6b00774}, - Journal = {J. Chem. Theory Comput.}, - Pages = {5076}, - Title = {Benchmark of GW Approaches for the GW100 Test Set}, - Volume = {12}, - Year = {2016}, - Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b00774}} - -@article{Loos_2018, - Author = {P. F. Loos and P. Romaniello and J. A. Berger}, - Date-Added = {2018-06-27 18:40:35 +0000}, - Date-Modified = {2018-07-18 13:04:09 +0000}, - Doi = {10.1021/acs.jctc.8b00260}, - Journal = {J. Chem. Theory Comput.}, - Pages = {3071--3082}, - Title = {Green functions and self-consistency: insights from the spherium model}, - Volume = {14}, - Year = {2018}, - Bdsk-Url-1 = {https://dx.doi.org/10.1021/acs.jctc.8b00260}} - -@article{Curtiss_1991, - Author = {Curtiss, Larry A. and Raghavachari, Krishnan and Trucks, Gary W. and Pople, John A.}, - Date-Added = {2018-04-23 07:38:41 +0000}, - Date-Modified = {2018-04-23 07:38:41 +0000}, - Doi = {10.1063/1.460205}, - 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}, - Year = {1991}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.460205}} - -@article{Jacquemin_2015, - Author = {Jacquemin, Denis and Duchemin, Ivan and Blase, Xavier}, - Date-Added = {2018-04-23 07:38:41 +0000}, - Date-Modified = {2018-04-23 07:38:41 +0000}, - Doi = {10.1021/acs.jctc.5b00304}, - Issn = {1549-9618, 1549-9626}, - Journal = {J. Chem. Theory Comput.}, - Language = {en}, - Month = jul, - Number = {7}, - Pages = {3290-3304}, - Title = {Benchmarking the {{Bethe}}\textendash{}{{Salpeter Formalism}} on a {{Standard Organic Molecular Set}}}, - Volume = {11}, - Year = {2015}, - Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b00304}} - -@article{Schreiber_2008, - Author = {Schreiber, Marko and Silva-Junior, Mario R. and Sauer, Stephan P. A. and Thiel, Walter}, - Date-Added = {2018-04-23 07:38:41 +0000}, - Date-Modified = {2018-04-23 07:38:41 +0000}, - Doi = {10.1063/1.2889385}, - Issn = {0021-9606, 1089-7690}, - Journal = {J. Chem. Phys.}, - Language = {en}, - Month = apr, - Number = {13}, - Pages = {134110}, - Shorttitle = {Benchmarks for Electronically Excited States}, - Title = {Benchmarks for Electronically Excited States: {{CASPT2}}, {{CC2}}, {{CCSD}}, and {{CC3}}}, - Volume = {128}, - Year = {2008}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.2889385}} - -@article{Silva-Junior_2010, - Author = {Silva-Junior, Mario R. and Schreiber, Marko and Sauer, Stephan P. A. and Thiel, Walter}, - Date-Added = {2018-04-23 07:38:41 +0000}, - Date-Modified = {2018-04-23 07:38:41 +0000}, - Doi = {10.1063/1.3499598}, - 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}, - Volume = {133}, - Year = {2010}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.3499598}} - -@article{Silva-Junior_2010b, - Author = {Silva-Junior, Mario R. and Sauer, Stephan P.A. and Schreiber, Marko and Thiel, Walter}, - Date-Added = {2018-04-23 07:38:41 +0000}, - Date-Modified = {2018-04-23 07:38:41 +0000}, - Doi = {10.1080/00268970903549047}, - 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}}}, - Volume = {108}, - Year = {2010}, - Bdsk-Url-1 = {https://doi.org/10.1080/00268970903549047}} - -@article{Dolgounitcheva_2016, - Author = {Dolgounitcheva, O. and D{\'\i}az-Tinoco, Manuel and Zakrzewski, V. G. and Richard, Ryan M. and Marom, Noa and Sherrill, C. David and Ortiz, J. V.}, - Date-Added = {2018-04-22 16:22:34 +0000}, - Date-Modified = {2018-04-22 16:22:34 +0000}, - Doi = {10.1021/acs.jctc.5b00872}, - 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}}}, - Volume = {12}, - Year = {2016}, - Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b00872}} - -@article{Gallandi_2016, - Author = {Gallandi, Lukas and Marom, Noa and Rinke, Patrick and K{\"o}rzd{\"o}rfer, Thomas}, - Date-Added = {2018-04-22 16:22:34 +0000}, - Date-Modified = {2018-04-22 16:22:34 +0000}, - Doi = {10.1021/acs.jctc.5b00873}, - 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}}}, - Volume = {12}, - Year = {2016}, - Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b00873}} - -@article{Knight_2016, - Author = {Knight, Joseph W. and Wang, Xiaopeng and Gallandi, Lukas and Dolgounitcheva, Olga and Ren, Xinguo and Ortiz, J. Vincent and Rinke, Patrick and K{\"o}rzd{\"o}rfer, Thomas and Marom, Noa}, - Date-Added = {2018-04-22 16:22:34 +0000}, - Date-Modified = {2018-04-22 16:22:34 +0000}, - Doi = {10.1021/acs.jctc.5b00871}, - 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}}}, - Volume = {12}, - Year = {2016}, - Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b00871}} - -@article{Maggio_2017, - Author = {Maggio, Emanuele and Liu, Peitao and {van Setten}, Michiel J. and Kresse, Georg}, - Date-Added = {2018-04-22 16:22:34 +0000}, - Date-Modified = {2018-04-22 16:22:34 +0000}, - Doi = {10.1021/acs.jctc.6b01150}, - 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}}}, - Volume = {13}, - Year = {2017}, - Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b01150}} - -@article{Richard_2016, - Author = {Richard, Ryan M. and Marshall, Michael S. and Dolgounitcheva, O. and Ortiz, J. V. and Br{\'e}das, Jean-Luc and Marom, Noa and Sherrill, C. David}, - Date-Added = {2018-04-22 16:22:34 +0000}, - Date-Modified = {2018-04-22 16:22:34 +0000}, - Doi = {10.1021/acs.jctc.5b00875}, - 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}, - Year = {2016}, - Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b00875}} - -@article{Rusakov_2014, - Author = {Rusakov, Alexander A. and Phillips, Jordan J. and Zgid, Dominika}, - Date-Added = {2018-04-22 16:22:34 +0000}, - Date-Modified = {2018-04-22 16:22:34 +0000}, - Doi = {10.1063/1.4901432}, - 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}, - Year = {2014}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.4901432}} - -@article{Baym_1961, - Author = {Baym, Gordon and Kadanoff, Leo P.}, - Date-Added = {2018-04-21 09:30:30 +0000}, - Date-Modified = {2018-04-21 09:30:30 +0000}, - Doi = {10.1103/PhysRev.124.287}, - Issn = {0031-899X}, - Journal = {Phys. Rev.}, - Language = {en}, - Month = oct, - Number = {2}, - Pages = {287--299}, - Title = {Conservation {{Laws}} and {{Correlation Functions}}}, - Volume = {124}, - Year = {1961}, - Bdsk-Url-1 = {https://doi.org/10.1103/PhysRev.124.287}} - -@article{Baym_1962, - Author = {Baym, Gordon}, - Date-Added = {2018-04-21 09:30:30 +0000}, - Date-Modified = {2018-04-21 09:30:44 +0000}, - Doi = {10.1103/PhysRev.127.1391}, - Issn = {0031-899X}, - Journal = {Phys. Rev.}, - Language = {en}, - Month = aug, - Number = {4}, - Pages = {1391--1401}, - Title = {Self-{{Consistent Approximations}} in {{Many}}-{{Body Systems}}}, - Volume = {127}, - Year = {1962}, - Bdsk-Url-1 = {https://doi.org/10.1103/PhysRev.127.1391}} - -@article{Martin_1959, - Author = {Martin, Paul C. and Schwinger, Julian}, - Date-Added = {2018-04-21 09:30:30 +0000}, - Date-Modified = {2018-04-21 09:30:30 +0000}, - Doi = {10.1103/PhysRev.115.1342}, - Issn = {0031-899X}, - Journal = {Phys. Rev.}, - Language = {en}, - Month = sep, - Number = {6}, - Pages = {1342--1373}, - Title = {Theory of {{Many}}-{{Particle Systems}}. {{I}}}, - Volume = {115}, - Year = {1959}, - Bdsk-Url-1 = {https://doi.org/10.1103/PhysRev.115.1342}} - -@book{FetterBook, - Author = {A. L. Fetter and J. D. Waleck}, - Date-Added = {2018-04-21 09:25:00 +0000}, - Date-Modified = {2018-04-21 09:25:48 +0000}, - Publisher = {McGraw Hill, San Francisco}, - Title = {Quantum Theory of Many Particle Systems}, - Year = {1971}} - -@article{Luttinger_1960, - Author = {Luttinger, J. M. and Ward, J. C.}, - Date-Added = {2018-03-12 11:16:46 +0000}, - Date-Modified = {2018-03-12 11:16:46 +0000}, - Doi = {10.1103/PhysRev.118.1417}, - 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}, - Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRev.118.1417}, - Bdsk-Url-2 = {https://dx.doi.org/10.1103/PhysRev.118.1417}} - -@article{Ren_2012, - Author = {Ren, Xinguo and Rinke, Patrick and Joas, Christian and Scheffler, Matthias}, - Date-Added = {2018-03-08 21:19:25 +0000}, - Date-Modified = {2018-03-08 21:19:25 +0000}, - Doi = {10.1007/s10853-012-6570-4}, - 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}, - Year = {2012}, - Bdsk-Url-1 = {https://dx.doi.org/10.1007/s10853-012-6570-4}} - -@article{Wetherell_2018, - Author = {Wetherell, J. and Hodgson, M. J. P. and Godby, R. W.}, - Date-Added = {2018-03-08 21:16:56 +0000}, - Date-Modified = {2018-04-14 07:32:38 +0000}, - Doi = {10.1103/PhysRevB.97.121102}, - 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}, - Year = {2018}, - Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevB.97.121102}} - -@article{Aryasetiawan_2012, - Author = {Aryasetiawan, F. and Sakuma, R. and Karlsson, K.}, - Date-Added = {2018-03-06 20:22:33 +0000}, - Date-Modified = {2018-04-14 07:25:24 +0000}, - Doi = {10.1103/PhysRevB.85.035106}, - 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}, - Year = {2012}, - Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevB.85.035106}} - -@book{Martin_2016, - Abstract = {"Recent progress in the theory and computation of electronic structure is bringing an unprecedented level of capability for research. Many-body methods are becoming essential tools vital for quantitative calculations and understanding materials phenomena in physics, chemistry, materials science and other fields. This book provides a unified exposition of the most-used tools: many-body perturbation theory, dynamical mean field theory and quantum Monte Carlo simulations. Each topic is introduced with a less technical overview for a broad readership, followed by in-depth descriptions and mathematical formulation"--}, - Address = {New York, NY}, - Author = {Martin, Richard M. and Reining, Lucia and Ceperley, David}, - Date-Added = {2018-03-06 19:42:15 +0000}, - Date-Modified = {2018-03-06 19:42:15 +0000}, - Isbn = {978-0-521-87150-1}, - Keywords = {Electronic structure,Electrons,Many-body problem,Monte Carlo method,Perturbation (Quantum dynamics),Quantum theory}, - Lccn = {QC176.8.E4 M368 2016}, - Publisher = {{Cambridge University Press}}, - Shorttitle = {Interacting Electrons}, - Title = {Interacting Electrons: Theory and Computational Approaches}, - Year = {2016}} - -@article{Phillips_2014, - Author = {Phillips, Jordan J. and Zgid, Dominika}, - Date-Added = {2018-03-06 19:42:15 +0000}, - Date-Modified = {2018-03-06 19:42:15 +0000}, - Doi = {10.1063/1.4884951}, - 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}, - Volume = {140}, - Year = {2014}, - Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4884951}} - -@article{Phillips_2015, - Author = {Phillips, Jordan J. and Kananenka, Alexei A. and Zgid, Dominika}, - Date-Added = {2018-03-06 19:42:15 +0000}, - Date-Modified = {2018-03-06 19:42:15 +0000}, - Doi = {10.1063/1.4921259}, - 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}, - Year = {2015}, - Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4921259}} - -@article{Rusakov_2016, - Author = {Rusakov, Alexander A. and Zgid, Dominika}, - Date-Added = {2018-03-06 19:42:15 +0000}, - Date-Modified = {2018-03-06 19:42:15 +0000}, - Doi = {10.1063/1.4940900}, - 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}, - Year = {2016}, - Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4940900}} - -@book{Stefanucci_2013, - Abstract = {"The Green's function method is one of the most powerful and versatile formalisms in physics, and its nonequilibrium version has proved invaluable in many research fields. This book provides a unique, self-contained introduction to nonequilibrium many-body theory. Starting with basic quantum mechanics, the authors introduce the equilibrium and nonequilibrium Green's function formalisms within a unified framework called the contour formalism. The physical content of the contour Green's functions and the diagrammatic expansions are explained with a focus on the time-dependent aspect. Every result is derived step-by-step, critically discussed and then applied to different physical systems, ranging from molecules and nanostructures to metals and insulators. With an abundance of illustrative examples, this accessible book is ideal for graduate students and researchers who are interested in excited state properties of matter and nonequilibrium physics"--}, - Address = {Cambridge}, - Author = {Stefanucci, Gianluca and van Leeuwen, Robert}, - Date-Added = {2018-03-06 19:42:15 +0000}, - Date-Modified = {2018-03-06 19:42:15 +0000}, - Isbn = {978-0-521-76617-3}, - Keywords = {Many-body problem,Quantum theory,Green's functions,Mathematics,SCIENCE / Physics}, - Lccn = {QC174.17.G68 S74 2013}, - Publisher = {{Cambridge University Press}}, - Shorttitle = {Nonequilibrium Many-Body Theory of Quantum Systems}, - Title = {Nonequilibrium Many-Body Theory of Quantum Systems: A Modern Introduction}, - Year = {2013}} - -@article{Strinati_1988, - Author = {Strinati, G.}, - Date-Added = {2018-03-06 19:42:15 +0000}, - Date-Modified = {2018-03-06 19:42:15 +0000}, - Doi = {10.1007/BF02725962}, - Issn = {1826-9850}, - Journal = {Riv. 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}, - Year = {1988}, - Bdsk-Url-1 = {https://dx.doi.org/10.1007/BF02725962}} - -@article{vonBarth_1996, - Author = {{von Barth}, Ulf and Holm, Bengt}, - Date-Added = {2018-03-06 19:42:15 +0000}, - Date-Modified = {2018-07-05 09:37:45 +0000}, - Doi = {10.1103/PhysRevB.54.8411}, - File = {/Users/loos/Zotero/storage/QZN2CFQX/vonBarth_1996.pdf}, - Journal = {Phys. Rev. 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A}, - Number = {9}, - Pages = {4837--4848}, - Title = {Physical Interpretation and Assessment of the {{Coulomb}}-Hole and Screened-Exchange Approximation for Molecules}, - Volume = {40}, - Year = {1989}, - Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.40.4837}} - -@article{Casida_1991, - Author = {Casida, Mark E. and Chong, Delano P.}, - Date-Added = {2018-03-03 16:36:07 +0000}, - Date-Modified = {2018-07-18 13:19:04 +0000}, - 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}, - Volume = {44}, - Year = {1991}, - Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.44.5773}} - -@article{Casida_1991a, - Author = {Casida, Mark E. and Chong, Delano P.}, - Date-Added = {2018-03-03 16:36:07 +0000}, - Date-Modified = {2018-07-18 13:19:44 +0000}, - Doi = {10.1002/qua.560400206}, - File = {/Users/loos/Zotero/storage/XHIUNWXB/Casida_1991b.pdf}, - Journal = {Int. J. 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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}, - Year = {2006}, - Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevB.74.045104}} - -@article{Klein_1961, - Author = {Klein, Abraham}, - Date-Added = {2018-02-24 19:51:02 +0000}, - Date-Modified = {2018-02-24 19:51:02 +0000}, - Doi = {10.1103/PhysRev.121.950}, - Issn = {0031-899X}, - Journal = {Phys. 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Phys.}, - Language = {en}, - Month = aug, - Number = {8}, - Pages = {084114}, - Title = {Uniform Electron Gases. {{III}}. {{Low}}-Density Gases on Three-Dimensional Spheres}, - Volume = {143}, - Year = {2015}, - Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4929353}} - -@article{Ambrosek_2010, - Author = {Ambrosek, David and Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier and Daniel, Chantal}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-02-24 12:51:10 +0000}, - Doi = {10.1016/j.jinorgbio.2010.04.002}, - File = {/Users/loos/Zotero/storage/WA85FMNN/22.pdf}, - 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}, - Year = {2010}, - Bdsk-Url-1 = {https://dx.doi.org/10.1016/j.jinorgbio.2010.04.002}} - -@article{Ball_2017, - Author = {Ball, Caleb J. and Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-02-24 12:51:10 +0000}, - Doi = {10.1039/C6CP06801D}, - File = {/Users/loos/Zotero/storage/7X5YE6WH/52.pdf}, - Issn = {1463-9076, 1463-9084}, - Journal = {Physical Chemistry Chemical Physics}, - Language = {en}, - Number = {5}, - Pages = {3987--3998}, - Title = {Molecular Electronic Structure in One-Dimensional {{Coulomb}} Systems}, - Volume = {19}, - Year = {2017}, - Bdsk-Url-1 = {https://dx.doi.org/10.1039/C6CP06801D}} - -@article{Barca_2016, - Author = {Barca, Giuseppe M. J. and Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-02-24 12:51:10 +0000}, - Doi = {10.1021/acs.jctc.6b00130}, - File = {/Users/loos/Zotero/storage/JS793AVF/49.pdf}, - 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}, - Year = {2016}, - Bdsk-Url-1 = {https://dx.doi.org/10.1021/acs.jctc.6b00130}} - -@article{Barca_2017, - Author = {Barca, Giuseppe MJ and Loos, Pierre-Fran{\c c}ois}, - Date-Added = {2018-02-24 12:51:10 +0000}, - 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}, - Volume = {147}, - Year = {2017}} - -@incollection{Barca_2018, - Author = {Barca, Giuseppe M.J. and Loos, Pierre-Fran{\c c}ois}, - Booktitle = {Advances in {{Quantum Chemistry}}}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-02-24 12:51:10 +0000}, - Doi = {10.1016/bs.aiq.2017.03.004}, - File = {/Users/loos/Zotero/storage/JQKXB9RU/58.pdf}, - Isbn = {978-0-12-813002-5}, - Language = {en}, - Pages = {147--165}, - Publisher = {{Elsevier}}, - Title = {Recurrence {{Relations}} for {{Four}}-{{Electron Integrals Over Gaussian Basis Functions}}}, - Volume = {76}, - Year = {2018}, - Bdsk-Url-1 = {https://dx.doi.org/10.1016/bs.aiq.2017.03.004}} - -@article{Bernard_2013, - Author = {Bernard, Yves A. and Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-02-24 12:51:10 +0000}, - Doi = {10.1080/00268976.2013.811302}, - File = {/Users/loos/Zotero/storage/8XRA54GV/39.pdf}, - 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}, - Year = {2013}, - Bdsk-Url-1 = {https://dx.doi.org/10.1080/00268976.2013.811302}} - -@article{Dumont_2008, - Author = {Dumont, {\'E}lise and Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-02-24 12:51:10 +0000}, - Doi = {10.1016/j.cplett.2008.05.010}, - File = {/Users/loos/Zotero/storage/5Q5WP253/12.pdf}, - 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}, - Year = {2008}, - Bdsk-Url-1 = {https://dx.doi.org/10.1016/j.cplett.2008.05.010}} - -@article{Dumont_2008a, - Author = {Dumont, {\'E}lise and Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-02-24 12:51:10 +0000}, - Doi = {10.1021/jp806465e}, - File = {/Users/loos/Zotero/storage/5FHSI4FF/14.pdf}, - Issn = {1520-6106, 1520-5207}, - Journal = {The Journal of Physical Chemistry 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}, - Year = {2008}, - Bdsk-Url-1 = {https://dx.doi.org/10.1021/jp806465e}} - -@article{Dumont_2008b, - Author = {Dumont, Elise and Loos, Pierre-Fran{\c c}ois and Laurent, Ad{\`e}le D. and Assfeld, Xavier}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-02-24 12:51:10 +0000}, - Doi = {10.1021/ct800161m}, - File = {/Users/loos/Zotero/storage/AU5GAG48/13.pdf}, - Issn = {1549-9618, 1549-9626}, - Journal = {Journal of Chemical Theory and Computation}, - Language = {en}, - Month = aug, - Number = {8}, - Pages = {1171--1173}, - Title = {Huge {{Disulfide}}-{{Linkage}}'{{S Electron Capture Variation Induced}} by $\alpha$-{{Helix Orientation}}}, - Volume = {4}, - Year = {2008}, - Bdsk-Url-1 = {https://dx.doi.org/10.1021/ct800161m}} - -@article{Dumont_2009, - Author = {Dumont, {\'E}lise and Laurent, Ad{\`e}le D. and Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-02-24 12:51:10 +0000}, - Doi = {10.1021/ct900093h}, - File = {/Users/loos/Zotero/storage/DXBEWEYC/15.pdf}, - Issn = {1549-9618, 1549-9626}, - Journal = {Journal of Chemical Theory and Computation}, - 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}, - Year = {2009}, - Bdsk-Url-1 = {https://dx.doi.org/10.1021/ct900093h}} - -@article{Dumont_2010, - Author = {Dumont, {\~A}‰lise and Loos, Pierre-Fran{\~A}\textsection{}ois and Laurent, Ad{\~A}\textasciidieresis{}le D. and Assfeld, Xavier}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-02-24 12:51:10 +0000}, - Doi = {10.1002/qua.22072}, - File = {/Users/loos/Zotero/storage/4VG63LZM/20.pdf}, - Issn = {00207608, 1097461X}, - Journal = {Int. J. Quantum Chem.}, - Language = {en}, - Month = mar, - Number = {3}, - Pages = {513--523}, - Title = {Electronic Effects and Ring Strain Influences on the Electron Uptake by Selenium-Containing Bonds}, - Volume = {110}, - Year = {2010}, - Bdsk-Url-1 = {https://dx.doi.org/10.1002/qua.22072}} - -@article{Fornili_2006, - Author = {Fornili, Arianna and Loos, Pierre-Fran{\c c}ois and Sironi, Maurizio and Assfeld, Xavier}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-02-24 12:51:10 +0000}, - Doi = {10.1016/j.cplett.2006.06.095}, - File = {/Users/loos/Zotero/storage/28RWJAZ8/2.pdf}, - 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}, - Year = {2006}, - Bdsk-Url-1 = {https://dx.doi.org/10.1016/j.cplett.2006.06.095}} - -@article{Garniron_2017, - Author = {Garniron, Yann and Scemama, Anthony and Loos, Pierre-Fran{\c c}ois and Caffarel, Michel}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-02-24 12:51:10 +0000}, - Doi = {10.1063/1.4992127}, - File = {/Users/loos/Zotero/storage/NHU2BWMZ/57.pdf}, - Issn = {0021-9606, 1089-7690}, - Journal = {J. Chem. Phys.}, - Language = {en}, - Month = jul, - Number = {3}, - Pages = {034101}, - Title = {Hybrid Stochastic-Deterministic Calculation of the Second-Order Perturbative Contribution of Multireference Perturbation Theory}, - Volume = {147}, - Year = {2017}, - Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4992127}} - -@article{Gill_2012, - Author = {Gill, Peter M. W. and Loos, Pierre-Fran{\c c}ois}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-04-14 07:30:52 +0000}, - Doi = {10.1007/s00214-011-1069-7}, - File = {/Users/loos/Zotero/storage/A85Y7E9B/32.pdf}, - Issn = {1432-881X, 1432-2234}, - Journal = {Theor. Chem. Acc.}, - Language = {en}, - Month = jan, - Number = {1}, - Pages = {1069}, - Title = {Uniform Electron Gases}, - Volume = {131}, - Year = {2012}, - Bdsk-Url-1 = {https://dx.doi.org/10.1007/s00214-011-1069-7}} - -@article{Gill_2014, - Author = {Gill, Peter M. W. and Loos, Pierre-Fran{\c c}ois and Agboola, Davids}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-02-24 12:51:10 +0000}, - Doi = {10.1063/1.4903984}, - File = {/Users/loos/Zotero/storage/YM5Q8ST9/43.pdf}, - 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}, - Year = {2014}, - Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4903984}} - -@article{Loos_2007, - Author = {Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-02-24 12:51:10 +0000}, - Doi = {10.1002/qua.21410}, - File = {/Users/loos/Zotero/storage/64MPU2ZJ/8.pdf}, - 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}, - Year = {2007}, - Bdsk-Url-1 = {https://dx.doi.org/10.1002/qua.21410}} - -@article{Loos_2007a, - Author = {Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier and Rivail, Jean-Louis}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-02-24 12:51:10 +0000}, - Doi = {10.1007/s00214-007-0258-x}, - File = {/Users/loos/Zotero/storage/S6FBKP2M/5.pdf}, - 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}, - Year = {2007}, - Bdsk-Url-1 = {https://dx.doi.org/10.1007/s00214-007-0258-x}} - -@inproceedings{Loos_2007b, - Author = {Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier}, - Booktitle = {{{AIP Conference Proceedings}}}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-02-24 12:51:10 +0000}, - File = {/Users/loos/Zotero/storage/HGKGXAMT/10.pdf}, - Pages = {308--315}, - Publisher = {{AIP}}, - Title = {On {{The Frontier Bond Location In The QM}}/{{MM Description Of Peptides And Proteins}}.}, - Volume = {963}, - Year = {2007}} - -@article{Loos_2007c, - Author = {Loos, P.-F. and Fornili, A. and Sironi, M. and Assfeld, X.}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-02-24 12:51:10 +0000}, - File = {/Users/loos/Zotero/storage/CAHLR8H8/9.pdf}, - Journal = {Computing Letters}, - 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}, - Volume = {3}, - Year = {2007}} - -@article{Loos_2007d, - Author = {Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-02-24 12:51:10 +0000}, - Doi = {10.1021/ct6003214}, - File = {/Users/loos/Zotero/storage/A9TSDVGQ/6.pdf}, - Issn = {1549-9618, 1549-9626}, - Journal = {Journal of Chemical Theory and Computation}, - Language = {en}, - Month = may, - Number = {3}, - Pages = {1047--1053}, - Title = {Self-{{Consistent Strictly Localized Orbitals}}}, - Volume = {3}, - Year = {2007}, - Bdsk-Url-1 = {https://dx.doi.org/10.1021/ct6003214}} - -@article{Loos_2008, - Author = {Loos, Pierre-Fran{\c c}ois and Preat, Julien and Laurent, Ad{\`e}le D. and Michaux, Catherine and Jacquemin, Denis and Perp{\`e}te, Eric A. and Assfeld, Xavier}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-02-24 12:51:10 +0000}, - Doi = {10.1021/ct700188w}, - File = {/Users/loos/Zotero/storage/LSU72HGK/11.pdf}, - Issn = {1549-9618, 1549-9626}, - Journal = {Journal of Chemical Theory and Computation}, - Language = {en}, - Month = apr, - Number = {4}, - Pages = {637--645}, - Shorttitle = {Theoretical {{Investigation}} of the {{Geometries}} and {{UV}}-vis {{Spectra}} of {{Poly}}( $<$span Style="font-Variant}, - Title = {Theoretical {{Investigation}} of the {{Geometries}} and {{UV}}-vis {{Spectra}} of {{Poly}}( {\textsc{l}} -Glutamic Acid) {{Featuring}} a {{Photochromic Azobenzene Side Chain}}}, - Volume = {4}, - Year = {2008}, - Bdsk-Url-1 = {https://dx.doi.org/10.1021/ct700188w}} - -@article{Loos_2009, - Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-02-24 12:51:10 +0000}, - Doi = {10.1063/1.3275519}, - File = {/Users/loos/Zotero/storage/E9MV4JCJ/19.pdf}, - 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}, - Year = {2009}, - Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.3275519}} - -@article{Loos_2009a, - Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-04-14 07:27:46 +0000}, - Doi = {10.1103/PhysRevA.79.062517}, - File = {/Users/loos/Zotero/storage/R9N5FN2F/17.pdf}, - 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}, - Year = {2009}, - Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevA.79.062517}} - -@article{Loos_2009b, - Author = {Loos, Pierre-Fran{\c c}ois and Dumont, Elise and Laurent, Ad{\`e}le D. and Assfeld, Xavier}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-02-24 12:51:10 +0000}, - Doi = {10.1016/j.cplett.2009.05.041}, - File = {/Users/loos/Zotero/storage/QDEXZPUE/16.pdf}, - 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}, - Year = {2009}, - Bdsk-Url-1 = {https://dx.doi.org/10.1016/j.cplett.2009.05.041}} - -@article{Loos_2009c, - Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-04-14 07:27:56 +0000}, - Doi = {10.1103/PhysRevLett.103.123008}, - File = {/Users/loos/Zotero/storage/GRFHDW5F/18.pdf}, - 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}}}, - Volume = {103}, - Year = {2009}, - Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevLett.103.123008}} - -@article{Loos_2010, - Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-02-24 12:51:10 +0000}, - Doi = {10.1016/j.cplett.2010.09.019}, - File = {/Users/loos/Zotero/storage/DJKJNV2H/27.pdf}, - 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}, - Volume = {500}, - Year = {2010}, - Bdsk-Url-1 = {https://dx.doi.org/10.1016/j.cplett.2010.09.019}} - -@article{Loos_2010a, - Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-02-24 12:51:10 +0000}, - Doi = {10.1063/1.3455706}, - File = {/Users/loos/Zotero/storage/QWSE9HHH/24.pdf}, - 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}, - Year = {2010}, - Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.3455706}} - -@article{Loos_2010b, - Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-04-14 07:28:06 +0000}, - Doi = {10.1103/PhysRevA.81.052510}, - File = {/Users/loos/Zotero/storage/3MZKVWT9/23.pdf}, - 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}, - Year = {2010}, - Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevA.81.052510}} - -@article{Loos_2010c, - Author = {Loos, Pierre-Fran{\c c}ois}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-04-14 07:28:12 +0000}, - Doi = {10.1103/PhysRevA.81.032510}, - File = {/Users/loos/Zotero/storage/KJEJ5D77/21.pdf}, - 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}, - Year = {2010}, - Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevA.81.032510}} - -@article{Loos_2010d, - Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-04-14 07:28:17 +0000}, - Doi = {10.1103/PhysRevLett.105.113001}, - File = {/Users/loos/Zotero/storage/I2UH4CU5/26.pdf}, - 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}, - Year = {2010}, - Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevLett.105.113001}} - -@article{Loos_2011, - Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-04-14 07:28:25 +0000}, - Doi = {10.1103/PhysRevB.84.033103}, - File = {/Users/loos/Zotero/storage/NK4SJ24B/29.pdf}, - 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}, - Year = {2011}, - Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevB.84.033103}} - -@article{Loos_2011a, - Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-04-14 07:28:30 +0000}, - Doi = {10.1103/PhysRevB.83.233102}, - File = {/Users/loos/Zotero/storage/2QNIQXM5/28.pdf}, - Issn = {1098-0121, 1550-235X}, - Journal = {Phys. Rev. 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W.}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-04-14 07:28:37 +0000}, - Doi = {10.1103/PhysRevLett.108.083002}, - File = {/Users/loos/Zotero/storage/D5YVLEB5/34.pdf}, - 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}, - Year = {2012}, - Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevLett.108.083002}} - -@article{Loos_2012a, - Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-02-24 12:51:10 +0000}, - Doi = {10.1080/00268976.2012.679634}, - File = {/Users/loos/Zotero/storage/H82N8B89/35.pdf}, - Issn = {0026-8976, 1362-3028}, - Journal = {Mol. Phys.}, - Language = {en}, - Month = oct, - Number = {19-20}, - Pages = {2337--2342}, - Title = {Harmonically Trapped Jellium}, - Volume = {110}, - Year = {2012}, - Bdsk-Url-1 = {https://dx.doi.org/10.1080/00268976.2012.679634}} - -@article{Loos_2012b, - Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-02-24 12:51:10 +0000}, - Doi = {10.1002/qua.23155}, - File = {/Users/loos/Zotero/storage/PMVR53GF/33.pdf}, - 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}, - Year = {2012}, - Bdsk-Url-1 = {https://dx.doi.org/10.1002/qua.23155}} - -@article{Loos_2012c, - Author = {Loos, Pierre-Fran{\c c}ois}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-02-24 12:51:10 +0000}, - Doi = {10.1016/j.physleta.2012.05.010}, - File = {/Users/loos/Zotero/storage/JUPS4RAD/36.pdf}, - Issn = {03759601}, - Journal = {Physics Letters A}, - Language = {en}, - Month = may, - Number = {26-27}, - Pages = {1997--2000}, - Title = {Understanding Excitons Using Spherical Geometry}, - Volume = {376}, - Year = {2012}, - Bdsk-Url-1 = {https://dx.doi.org/10.1016/j.physleta.2012.05.010}} - -@article{Loos_2013, - Author = {Loos, Pierre-Fran{\c c}ois}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-02-24 12:51:10 +0000}, - Doi = {10.1063/1.4790613}, - File = {/Users/loos/Zotero/storage/47LGX76U/37.pdf}, - 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}, - Year = {2013}, - Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4790613}} - -@article{Loos_2013a, - Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-02-24 12:51:10 +0000}, - Doi = {10.1063/1.4802589}, - File = {/Users/loos/Zotero/storage/5Q2YJGTX/38.pdf}, - 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}, - Year = {2013}, - Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4802589}} - -@article{Loos_2014, - Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-02-24 12:51:10 +0000}, - Doi = {10.1016/j.physleta.2013.11.045}, - File = {/Users/loos/Zotero/storage/BRNDKC4F/40.pdf}, - Issn = {03759601}, - Journal = {Physics Letters A}, - Language = {en}, - Month = jan, - Number = {4}, - Pages = {329--333}, - Title = {Exact Wave Functions for Concentric Two-Electron Systems}, - Volume = {378}, - Year = {2014}, - Bdsk-Url-1 = {https://dx.doi.org/10.1016/j.physleta.2013.11.045}} - -@article{Loos_2014a, - Author = {Loos, Pierre-Fran{\c c}ois}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-04-14 07:28:50 +0000}, - Doi = {10.1103/PhysRevA.89.052523}, - File = {/Users/loos/Zotero/storage/E8XZBSLG/42.pdf}, - 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}, - Year = {2014}, - Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevA.89.052523}} - -@article{Loos_2014b, - Author = {Loos, Pierre-Fran{\c c}ois and Ball, Caleb J. and Gill, Peter M. W.}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-02-24 12:51:10 +0000}, - Doi = {10.1063/1.4867910}, - File = {/Users/loos/Zotero/storage/QD667QG2/41.pdf}, - 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}, - Year = {2014}, - Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4867910}} - -@article{Loos_2015, - Author = {Loos, Pierre-Fran{\c c}ois and Ball, Caleb J. and Gill, Peter M. W.}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-02-24 12:51:10 +0000}, - Doi = {10.1039/C4CP03571B}, - File = {/Users/loos/Zotero/storage/4JXMCN8L/44.pdf}, - Issn = {1463-9076, 1463-9084}, - Journal = {Physical Chemistry Chemical Physics}, - Language = {en}, - Number = {5}, - Pages = {3196--3206}, - Title = {Chemistry in One Dimension}, - Volume = {17}, - Year = {2015}, - Bdsk-Url-1 = {https://dx.doi.org/10.1039/C4CP03571B}} - -@article{Loos_2015a, - Author = {Loos, Pierre-Fran{\c c}ois and Bloomfield, Nathaniel J. and Gill, Peter M. W.}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-02-24 12:51:10 +0000}, - Doi = {10.1063/1.4935374}, - File = {/Users/loos/Zotero/storage/HEH82IUH/47.pdf}, - 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}, - Volume = {143}, - Year = {2015}, - Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4935374}} - -@article{Loos_2015b, - Author = {Loos, Pierre-Fran{\c c}ois and Bressanini, Dario}, - Date-Added = {2018-02-24 12:51:10 +0000}, - Date-Modified = {2018-02-24 12:51:10 +0000}, - Doi = {10.1063/1.4922159}, - File = {/Users/loos/Zotero/storage/UBTEMR7G/45.pdf}, - 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}, - Year = {2015}, - Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4922159}} - -@article{Loos_2016, - Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. 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Lett.}, - Month = {Jun}, - Numpages = {5}, - Pages = {246405}, - Publisher = {American Physical Society}, - Title = {Divergent Precursors of the Mott-Hubbard Transition at the Two-Particle Level}, - Volume = {110}, - Year = {2013}, - Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.110.246405}} - -@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}, - Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.94.235108}} - -@article{Rossi_2015, - Abstract = {Recently, Kozik, Ferrero and Georges discovered numerically that for a family of fundamental models of interacting fermions, the self-energy ##IMG## [http://ej.iop.org/images/1751-8121/48/48/485202/jpaaa05f8ieqn1.gif] {${\rm{\Sigma }}[G]$} is a multi-valued functional of the fully dressed single-particle propagator G , and that the skeleton diagrammatic series ##IMG## [http://ej.iop.org/images/1751-8121/48/48/485202/jpaaa05f8ieqn2.gif] {${{\rm{\Sigma }}}_{{\rm{bold}}}[G]$} converges to the wrong branch above a critical interaction strength. We consider the zero space-time dimensional case, where the same mathematical phenomena appear from elementary algebra. We also find a similar phenomenology for the fully bold formalism built on the fully dressed single-particle propagator and pair propagator.}, - 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}} - -@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}, - Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.119.056402}} diff --git a/Manuscript/biblio.bib b/Manuscript/biblio.bib index 094679c..b6518c7 100644 --- a/Manuscript/biblio.bib +++ b/Manuscript/biblio.bib @@ -1,13 +1,325 @@ %% This BibTeX bibliography file was created using BibDesk. %% http://bibdesk.sourceforge.net/ -%% Created for Pierre-Francois Loos at 2019-10-04 21:21:08 +0200 +%% Created for Pierre-Francois Loos at 2019-10-08 22:10:37 +0200 %% Saved with string encoding Unicode (UTF-8) +@article{LooPraSceTouGin-JPCL-19, + Author = {P. F. Loos and B. Pradines and A. Scemama and J. Toulouse and E. Giner}, + Date-Added = {2019-10-08 22:09:00 +0200}, + Date-Modified = {2019-10-08 22:09:00 +0200}, + Doi = {10.1021/acs.jpclett.9b01176}, + Journal = {J. Phys. Chem. Lett.}, + Pages = {2931--2937}, + Title = {A Density-Based Basis-Set Correction for Wave Function Theory}, + Volume = {10}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.9b01176}} + +@article{KonBisVal-CR-12, + Author = {L. Kong and F. A. Bischo and E. F. Valeev}, + Date-Added = {2019-10-08 21:54:53 +0200}, + Date-Modified = {2019-10-08 21:54:53 +0200}, + Doi = {10.1021/cr200204r}, + Journal = {Chem. Rev.}, + Pages = {75}, + Title = {Explicitly Correlated R12/F12 Methods for Electronic Structure}, + Volume = {112}, + Year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1021/cr200204r}} + +@article{GruHirOhnTen-JCP-17, + Author = {A. Gr\"uneis and S. Hirata and Y.-Y. Ohnishi and S. Ten-no}, + Date-Added = {2019-10-08 21:52:30 +0200}, + Date-Modified = {2019-10-08 21:52:30 +0200}, + Doi = {10.1063/1.4976974}, + Journal = {J. Chem. Phys.}, + Pages = {080901}, + Title = {Perspective: Explicitly Correlated Electronic Structure Theory For Complex Systems}, + Volume = {146}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4976974}} + +@article{Ten-TCA-12, + Author = {S. Ten-no}, + Date-Added = {2019-10-08 21:52:30 +0200}, + Date-Modified = {2019-10-08 21:52:30 +0200}, + Doi = {10.1007/s00214-011-1070-1}, + Journal = {Theor. Chem. Acc.}, + Pages = {1070}, + Title = {Explicitly correlated wave functions: summary and perspective}, + Volume = {131}, + Year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1007/s00214-011-1070-1}} + +@article{TenNog-WIREs-12, + Author = {S. Ten-no and J. Noga}, + Date-Added = {2019-10-08 21:52:30 +0200}, + Date-Modified = {2019-10-08 21:52:30 +0200}, + Doi = {10.1002/wcms.68}, + Journal = {WIREs Comput. Mol. Sci.}, + Pages = {114}, + Title = {Explicitly Correlated Electronic Structure Theory From R12/F12 Ansatze}, + Volume = {2}, + Year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1002/wcms.68}} + +@article{Tenno-CPL-04, + Abstract = {We employ the Slater-type function as a geminal basis function to incorporate the inter-electron distance in explicitly correlated theory. It is shown that the use of the Slater-type geminals confers numerical and computational advantages over the previous explicitly correlated methods. The performance of the resulting method is examined in some benchmark calculations at the second order M{\o}ller--Plesset perturbation theory. The results reveal that the Slater-type function is promising compared to the ordinary Gaussian-type geminals and linear r12 function.}, + Author = {Seiichiro Ten-no}, + Date-Added = {2019-10-08 21:52:19 +0200}, + Date-Modified = {2019-10-08 21:52:19 +0200}, + Doi = {https://doi.org/10.1016/j.cplett.2004.09.041}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {56 - 61}, + Title = {Initiation Of Explicitly Correlated Slater-Type Geminal Theory}, + Url = {http://www.sciencedirect.com/science/article/pii/S000926140401379X}, + Volume = {398}, + Year = {2004}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S000926140401379X}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2004.09.041}} + +@article{Hyl-ZP-29, + Author = {E. A. Hylleraas}, + Date-Added = {2019-10-08 21:51:49 +0200}, + Date-Modified = {2019-10-08 21:51:49 +0200}, + Journal = {Z. Phys.}, + Pages = {347}, + Title = {Neue Berechnung der Energie des Heliums im Grundzustande, sowie des tiefsten Terms von Ortho-Helium}, + Volume = {54}, + Year = {1929}} + +@article{BooCleAlaTew-JCP-2012, + Author = {G. H. Booth and D. Cleland and A. Alavi and D. P. Tew}, + Date-Added = {2019-10-08 21:49:57 +0200}, + Date-Modified = {2019-10-08 21:49:57 +0200}, + Doi = {10.1063/1.4762445}, + Journal = {J. Chem. Phys.}, + Pages = {164112}, + Title = {An Explicitly Correlated Approach To Basis Set Incompleteness In Full Configuration Interaction Quantum Monte Carlo}, + Volume = {137}, + Year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4762445}} + +@article{KesSylKohTewMar-JCP-18, + Author = {M. K. Kesharwani and N. Sylvetsky and A. Kohn and D. P. Tew and Jan M. L. Martin}, + Date-Added = {2019-10-08 21:49:57 +0200}, + Date-Modified = {2019-10-08 21:49:57 +0200}, + Doi = {10.1063/1.5048665}, + Journal = {J. Chem. Phys.}, + Pages = {154109}, + Title = {Do CCSD And Approximate CCSD-F12 Variants Converge To The Same Basis Set Limits? The Case Of Atomization Energies And Approximate Ccsd-F12 Variants Converge To The Same Basis Set Limits? The Case Of Atomization Energies}, + Volume = {149}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.5048665}} + +@article{HatKloKohTew-CR-12, + Author = {C. Hattig and W. Klopper and A. Kohn and D. P. Tew}, + Date-Added = {2019-10-08 21:49:57 +0200}, + Date-Modified = {2019-10-08 21:49:57 +0200}, + Doi = {10.1021/cr200168z}, + Journal = {Chem. Rev.}, + Pages = {4}, + Title = {Explicitly Correlated Electrons in Molecules}, + Volume = {112}, + Year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1021/cr200168z}} + +@article{GinTewGarAla-JCTC-18, + Author = {Giner, Emmanuel and Tew, David P. and Garniron, Yann and Alavi, Ali}, + Date-Added = {2019-10-08 21:49:57 +0200}, + Date-Modified = {2019-10-08 21:49:57 +0200}, + Doi = {10.1021/acs.jctc.8b00591}, + 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}} + +@article{Tew-JCP-08, + Author = {D. P. Tew}, + Date-Added = {2019-10-08 21:49:57 +0200}, + Date-Modified = {2019-10-08 21:49:57 +0200}, + Doi = {10.1063/1.2945900}, + Journal = {J. Chem. Phys.}, + Pages = {014104}, + Title = {Second-order coalescence conditions of molecular wave functions}, + Volume = {129}, + Year = {2008}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2945900}} + +@article{FliHatKlo-JCP-06, + Author = {H. Fliegl and C. Hattig and W. Klopper}, + Date-Added = {2019-10-08 21:49:49 +0200}, + Date-Modified = {2019-10-08 21:49:49 +0200}, + Doi = {10.1063/1.2161183}, + Journal = {J. Chem. Phys.}, + Pages = {044112}, + Title = {Coupled-cluster response theory with linear-r12 corrections: The CC2-R12 model for excitation energies}, + Volume = {124}, + Year = {2006}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2161183%F4%8F%B0%83}} + +@misc{Dal-PROG-11, + Author = {C. Angeli and K. L. Bak and V. Bakken and O. Christiansen and R. Cimiraglia and S. Coriani and P. Dahle and E. K. Dalskov and T. Enevoldsen and B. Fernandez and L. Ferrighi and L. Frediani and C. H\"{a}ttig and K. Hald and A. Halkier and H. Heiberg and T. Helgaker and H. Hettema and B. Jansik and H. J. Aa. Jensen and D. Jonsson and P. J\{\o}rgensen and S. Kirpekar and W. Klopper and S. Knecht and R. Kobayashi and J. Kongsted and H. Koch and A. Ligabue and O. B. Lutn{\ae}s and K. V. Mikkelsen and C. B. Nielsen and P. Norman and J. Olsen and A. Osted and M. J. Packer and T. B. Pedersen and Z. Rinkevicius and E. Rudberg and T. A. Ruden and K. Ruud and P. Salek and C. C. M. Samson and A. Sanchez de Meras and T. Saue and S. P. A. Sauer and B. Schimmelpfennig and A. H. Steindal and K. O. Sylvester-Hvid and P. R. Taylor and O. Vahtras and D. J. Wilson and H.{\AA}gren}, + Date-Added = {2019-10-08 21:49:49 +0200}, + Date-Modified = {2019-10-08 21:49:49 +0200}, + Title = {DALTON, a molecular electronic structure program, Release DALTON2011 (2011), see http://daltonprogram.org}} + +@article{NeiHatKlo-JCP-06, + Author = {C. Neiss and C. Hattig and W. Klopper}, + Date-Added = {2019-10-08 21:49:49 +0200}, + Date-Modified = {2019-10-08 21:49:49 +0200}, + Doi = {10.1063/1.2335443}, + Journal = {J. Chem. Phys.}, + Pages = {064111}, + Title = {Extensions of r12 corrections to CC2-R12 for excited states}, + Volume = {125}, + Year = {2006}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2335443%F4%8F%B0%83}} + +@article{HauKlo-JCP-12, + Author = {Haunschild, Robin and Klopper, Wim}, + Date-Added = {2019-10-08 21:49:49 +0200}, + Date-Modified = {2019-10-08 21:49:49 +0200}, + Journal = {J. Chem. Phys.}, + Number = {16}, + Pages = {164102}, + Title = {New accurate reference energies for the G2/97 test set}, + Volume = {136}, + Year = {2012}} + +@article{TewKloNeiHat-PCCP-07, + Author = {D. P. Tew and W. Klopper and C. Neiss and C. Hattig}, + Date-Added = {2019-10-08 21:49:49 +0200}, + Date-Modified = {2019-10-08 21:49:49 +0200}, + Doi = {10.1039/b617230j}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1921}, + Title = {Quintuple-{{$\zeta$}} Quality Coupled-Cluster Correlation Energies With Triple-{{$\zeta$}} Basis Sets}, + Volume = {9}, + Year = {2007}, + Bdsk-Url-1 = {https://doi.org/10.1039/b617230j}} + +@article{HofSchKloKoh-JCP-19, + Author = {S. Hofener and N. Schieschke and W. Klopper and A. Kohn}, + Date-Added = {2019-10-08 21:49:49 +0200}, + Date-Modified = {2019-10-08 21:49:49 +0200}, + Doi = {10.1063/1.5094434}, + Journal = {J. Chem. Phys.}, + Pages = {184110}, + Title = {The extended explicitly-correlated second- order approximate coupled-cluster singles and doubles ansatz suitable for response theory}, + Volume = {150}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.5094434}} + +@article{KutKlo-JCP-91, + Author = {W. Kutzelnigg and W. Klopper}, + Date-Added = {2019-10-08 21:49:49 +0200}, + Date-Modified = {2019-10-08 21:49:49 +0200}, + Doi = {10.1063/1.459921}, + Journal = {J. Chem. Phys.}, + Pages = {1985}, + Title = {Wave Functions With Terms Linear In The Interelectronic Coordinates To Take Care Of The Correlation Cusp. I. General Theory}, + Volume = {94}, + Year = {1991}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.459921}} + +@article{NogKut-JCP-94, + Author = {J. Noga and W. Kutzelnigg}, + Date-Added = {2019-10-08 21:49:33 +0200}, + Date-Modified = {2019-10-08 21:49:33 +0200}, + Doi = {10.1063/1.468266}, + Journal = {J. Chem. Phys.}, + Pages = {7738}, + Title = {Coupled Cluster Theory That Takes Care Of The Correlation Cusp By Inclusion Of Linear Terms In The Interelectronic Coordinates}, + Volume = {101}, + Year = {1994}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.468266}} + +@article{KutMor-ZPD-96, + Author = {W. Kutzelnigg and J. D. {Morgan III}}, + Date-Added = {2019-10-08 21:49:33 +0200}, + Date-Modified = {2019-10-08 21:49:33 +0200}, + Doi = {10.1007/BF01426405}, + Journal = {Z. Phys. D}, + Pages = {197}, + Title = {Hund's rules}, + Volume = {36}, + Year = {1996}, + Bdsk-Url-1 = {https://doi.org/10.1007/BF01426405}} + +@article{MorKut-JPC-93, + Author = {J. D. {Morgan III} and W. Kutzelnigg}, + Date-Added = {2019-10-08 21:49:33 +0200}, + Date-Modified = {2019-10-08 21:49:33 +0200}, + Doi = {10.1021/j100112a051}, + Journal = {J. Phys. Chem.}, + Pages = {2425}, + Title = {Hund's rules, the alternating rule, and symmetry holes}, + Volume = {97}, + Year = {1993}, + Bdsk-Url-1 = {https://doi.org/10.1021/j100112a051}} + +@article{Kut-TCA-85, + Author = {W. Kutzelnigg}, + Date-Added = {2019-10-08 21:49:33 +0200}, + Date-Modified = {2019-10-08 21:49:33 +0200}, + Doi = {10.1007/BF00527669}, + Journal = {Theor. Chim. Acta}, + Pages = {445}, + Title = {R12-Dependent Terms In The Wave Function As Closed Sums Of Partial Wave Amplitudes For Large L}, + Volume = {68}, + Year = {1985}, + Bdsk-Url-1 = {https://doi.org/10.1007/BF00527669}} + +@article{KloKut-JCP-91, + Author = {W. Klopper and W. Kutzelnigg}, + Date-Added = {2019-10-08 21:49:33 +0200}, + Date-Modified = {2019-10-08 21:49:33 +0200}, + Journal = {J. Chem. Phys.}, + Pages = {2020}, + Volume = {94}, + Year = {1991}} + +@article{KloRohKut-CPL-91, + Author = {W. Klopper and R. Rohse and W. Kutzelnigg}, + Date-Added = {2019-10-08 21:49:33 +0200}, + Date-Modified = {2019-10-08 21:49:33 +0200}, + Journal = {Chem. Phys. Lett.}, + Pages = {455}, + Volume = {178}, + Year = {1991}} + +@article{KutMor-JCP-92, + Author = {{W. Kutzelnigg and J. D. Morgan III}}, + Date-Added = {2019-10-08 21:49:33 +0200}, + Date-Modified = {2019-10-08 21:49:33 +0200}, + Journal = {J. Chem. Phys.}, + Pages = {4484}, + Volume = {96}, + Year = {1992}} + +@article{TerKloKut-JCP-91, + Author = {V. Termath and W. Klopper and W. Kutzelnigg}, + Date-Added = {2019-10-08 21:49:33 +0200}, + Date-Modified = {2019-10-08 21:49:33 +0200}, + Journal = {J. Chem. Phys.}, + Pages = {2002}, + Volume = {94}, + Year = {1991}} + @book{AbrSte-BOOK-72, Address = {New York}, Author = {M. Abramowitz and I. A. Stegun}, @@ -71,20 +383,6 @@ Volume = {128}, Year = {2008}} -@article{AkiTen-CPL-08, - Author = {Y. Akinaga and S. Ten-no}, - Journal = {Chem. Phys. Lett.}, - Pages = {348}, - Volume = {462}, - Year = {2008}} - -@article{AkiTen-IJQC-09, - Author = {Y. Akinaga and S. Ten-no}, - Journal = {Int. J. Quantum Chem.}, - Pages = {1905}, - Volume = {109}, - Year = {2009}} - @article{AlaDeuKneFro-JCP-17, Author = {M. M. Alam and K. Deur and S. Knecht and E. Fromager}, Journal = {J. Chem. Phys.}, @@ -162,9 +460,6 @@ @misc{BraTouCafUmr-JJJ-XX-note3, Note = {Bouab\c{c}a {\it et al.}~\cite{BouBraCaf-JCP-10} have introduced a wave function with several Jastrow factors attached to individual molecular orbitals. With such a wave function, the correlation effects can be treated differently in atomic and binding regions. In the case of the FH molecule, no atomic core Jastrow was used and two different valence Jastrow factors (one for the lone pairs paying a role in the bond and the other one for the $\sigma$-bond) were introduced. The resulting binding energy was essentially exact within error bars. Combining the various VB wave functions discussed in this work with this multi-Jastrow approach is presently under investigation.}} -@misc{BraTouCafUmr-JJJ-XX-note, - Note = {In the condensed-matter community, ``stricly localized orbitals'' often refers to orbitals that vanish exactly at some finite distance. In the present work, ``stricly localized orbitals'' is employed in the sense usually used in the quantum chemistry community, i.e. orbitals expanded on Gaussian or Slater basis functions centered on a single atom. Thus, these orbitals vanish exactly only at infinite distance.}} - @article{CocAssLupTou-JCP-17, Author = {E. Coccia and R. Assaraf and E. Luppi and J. Toulouse}, Doi = {10.1063/1.4991563}, @@ -296,16 +591,6 @@ Volume = {382-383}, Year = {2014}} -@article{LooPraSceTouGin-JPCL-19, - Author = {P.-F. Loos and B. Pradines and A. Scemama and J. Toulouse and E. Giner}, - Doi = {10.1021/acs.jpclett.9b01176}, - Journal = {J. Phys. Chem. Lett.}, - Pages = {2931}, - Title = {A density-based basis-set correction for wave function theory}, - Volume = {10}, - Year = {2019}, - Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.9b01176}} - @incollection{MusCocAssOttUmrTou-AQC-18, Author = {B. Mussard and E. Coccia and R. Assaraf and M. Otten and C. J. Umrigar and J. Toulouse}, Booktitle = {Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems}, @@ -387,9 +672,6 @@ Year = {2016}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4943003}} -@misc{RebTou-JJJ-XX-note1, - Note = {The last two terms of the kernel in Eq. (31) of Ref.~\onlinecite{ZhaSteYan-JCP-13} contain non-antisymmetrized two-electron integrals. However, these terms can also be written with a factor of $1/2$ and antisymmetrized two-electron integrals, leading to our Eq.~(\ref{eq:eff kernel iajb}).}} - @misc{RebTouSav-JJJ-XX-note, Note = {With the notations used here, the Hubbard model is obtained for $\Delta\varepsilon = 2 t$ and $J_{11}=J_{22}=J_{12}=J_{12}=K_{12}=U/2$ where $t$ is the hopping parameter and $U$ is the on-site Coulomb interaction.}} @@ -2702,10 +2984,6 @@ Author = {T. Helgaker and H. J. Aa. Jensen and P. Jorgensen and J. Olsen and K. Ruud and H. Agren and A. A. Auer and K. L. Bak and V. Bakken and O. Christiansen and S. Coriani and P. Dahle and E. K. Dalskov and T. Enevoldsen and B. Fernandez and C. H\"{a}ttig and K. Hald and A. Halkier and H. Heiberg and H. Hettema and D. Jonsson and S. Kirpekar and R. Kobayashi and H. Koch and K.V. Mikkelsen and P. Norman and M.J. Packer and T. B. Pedersen and T. A. Ruden and A. Sanchez and T. Saue and S. P. A. Sauer and B. Schimmelpfennig and K. O. Sylvester-Hvid and P. R. Taylor and O. Vahtras}, Title = {DALTON, a molecular electronic structure program, Release 1.2 (2001)}} -@misc{Dal-PROG-11, - Author = {C. Angeli and K. L. Bak and V. Bakken and O. Christiansen and R. Cimiraglia and S. Coriani and P. Dahle and E. K. Dalskov and T. Enevoldsen and B. Fernandez and L. Ferrighi and L. Frediani and C. H\"{a}ttig and K. Hald and A. Halkier and H. Heiberg and T. Helgaker and H. Hettema and B. Jansik and H. J. Aa. Jensen and D. Jonsson and P. J\{\o}rgensen and S. Kirpekar and W. Klopper and S. Knecht and R. Kobayashi and J. Kongsted and H. Koch and A. Ligabue and O. B. Lutn{\ae}s and K. V. Mikkelsen and C. B. Nielsen and P. Norman and J. Olsen and A. Osted and M. J. Packer and T. B. Pedersen and Z. Rinkevicius and E. Rudberg and T. A. Ruden and K. Ruud and P. Salek and C. C. M. Samson and A. Sanchez de Meras and T. Saue and S. P. A. Sauer and B. Schimmelpfennig and A. H. Steindal and K. O. Sylvester-Hvid and P. R. Taylor and O. Vahtras and D. J. Wilson and H.{\AA}gren}, - Title = {DALTON, a molecular electronic structure program, Release DALTON2011 (2011), see http://daltonprogram.org}} - @misc{Dalshort-PROG-11, Title = {DALTON, a molecular electronic structure program, Release Dalton2011 (2011), see \url{http://daltonprogram.org}}} @@ -5010,15 +5288,6 @@ Volume = {119}, Year = {2008}} -@article{HauKlo-JCP-12, - Author = {Haunschild, Robin and Klopper, Wim}, - Journal = {J. Chem. Phys.}, - Number = {16}, - Pages = {164102}, - Title = {New accurate reference energies for the G2/97 test set}, - Volume = {136}, - Year = {2012}} - @article{HauKlo-TCA-12, Author = {Haunschild, Robin and Klopper, Wim}, Journal = {Theor. Chem. Acc.}, @@ -6465,20 +6734,6 @@ Volume = {59}, Year = {1999}} -@article{KutKlo-JCP-91, - Author = {W. Kutzelnigg and W. Klopper}, - Journal = {J. Chem. Phys.}, - Pages = {1985}, - Volume = {94}, - Year = {1991}} - -@article{KutMor-JCP-92, - Author = {{W. Kutzelnigg and J. D. Morgan III}}, - Journal = {J. Chem. 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