From aabdac44fc2fd5f9fe80990639f2dcdf02f5c855 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Wed, 9 Dec 2020 10:31:41 +0100 Subject: [PATCH] saving work in intro --- Manuscript/sfBSE.bib | 2202 ++++++++++++++++++++++++------------------ Manuscript/sfBSE.tex | 25 +- 2 files changed, 1253 insertions(+), 974 deletions(-) diff --git a/Manuscript/sfBSE.bib b/Manuscript/sfBSE.bib index ed2ef35..e771b07 100644 --- a/Manuscript/sfBSE.bib +++ b/Manuscript/sfBSE.bib @@ -1,13 +1,1212 @@ %% This BibTeX bibliography file was created using BibDesk. %% http://bibdesk.sourceforge.net/ -%% Created for Pierre-Francois Loos at 2020-12-06 22:23:42 +0100 +%% Created for Pierre-Francois Loos at 2020-12-09 10:12:07 +0100 %% Saved with string encoding Unicode (UTF-8) +@article{Agboola_2015, + author = {Agboola, Davids and Knol, Anneke L. and Gill, Peter M. W. and Loos, Pierre-Fran{\c c}ois}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1063/1.4929353}, + file = {/Users/loos/Zotero/storage/YFD785CA/46.pdf}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + 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{Authier_2020, + author = {Authier,Juliette and Loos,Pierre-Fran{\c c}ois}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1063/5.0028040}, + journal = {J. Chem. 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W.}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1021/acs.jctc.6b00130}, + file = {/Users/loos/Zotero/storage/JS793AVF/49.pdf}, + issn = {1549-9618, 1549-9626}, + journal = {J. Chem. Theory Comput.}, + 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 = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + file = {/Users/loos/Zotero/storage/DCFUMHWZ/56.pdf}, + journal = {J. Chem. 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Barbaresco and N. Renon and G. David and J. P. Malrieu and M. V{\'e}ril and M. Caffarel and P. F. Loos and E. Giner and A. Scemama}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1021/acs.jctc.9b00176}, + journal = {J. Chem. Theory Comput.}, + pages = {3591}, + title = {Quantum Package 2.0: a open-source determinant-driven suite of programs}, + volume = {15}, + year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.9b00176}} + +@article{Gill_2012, + author = {Gill, Peter M. W. and Loos, Pierre-Fran{\c c}ois}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1007/s00214-011-1069-7}, + file = {/Users/loos/Zotero/storage/A85Y7E9B/32.pdf}, + issn = {1432-881X, 1432-2234}, + journal = {Theor. Chem. 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Chem. Theory Comput.}, + 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 = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1021/ct700188w}, + file = {/Users/loos/Zotero/storage/LSU72HGK/11.pdf}, + issn = {1549-9618, 1549-9626}, + journal = {J. Chem. 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W.}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1103/PhysRevLett.103.123008}, + file = {/Users/loos/Zotero/storage/GRFHDW5F/18.pdf}, + issn = {0031-9007, 1079-7114}, + journal = {Phys. Rev. Lett.}, + number = {12}, + pages = {123008}, + shorttitle = {Two {{Electrons}} on a {{Hypersphere}}}, + title = {Two Electrons on a Hypersphere: A Quasiexactly Solvable Model}, + volume = {103}, + year = {2009}, + Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevLett.103.123008}} + +@article{Loos_2010, + author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1016/j.cplett.2010.09.019}, + file = {/Users/loos/Zotero/storage/DJKJNV2H/27.pdf}, + issn = {00092614}, + journal = {Chem. Phys. Lett.}, + month = nov, + number = {1-3}, + pages = {1--8}, + shorttitle = {A Tale of Two Electrons}, + title = {A Tale of Two Electrons: {{Correlation}} at High Density}, + volume = {500}, + year = {2010}, + Bdsk-Url-1 = {https://dx.doi.org/10.1016/j.cplett.2010.09.019}} + +@article{Loos_2010a, + author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1063/1.3455706}, + file = {/Users/loos/Zotero/storage/QWSE9HHH/24.pdf}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = jun, + number = {23}, + pages = {234111}, + title = {Correlation Energy of Two Electrons in a Ball}, + volume = {132}, + year = {2010}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.3455706}} + +@article{Loos_2010b, + author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1103/PhysRevA.81.052510}, + file = {/Users/loos/Zotero/storage/3MZKVWT9/23.pdf}, + issn = {1050-2947, 1094-1622}, + journal = {Phys. Rev. A}, + month = may, + number = {5}, + pages = {052510}, + title = {Ground State of Two Electrons on Concentric Spheres}, + volume = {81}, + year = {2010}, + Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevA.81.052510}} + +@article{Loos_2010c, + author = {Loos, Pierre-Fran{\c c}ois}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1103/PhysRevA.81.032510}, + file = {/Users/loos/Zotero/storage/KJEJ5D77/21.pdf}, + issn = {1050-2947, 1094-1622}, + journal = {Phys. Rev. A}, + month = mar, + number = {3}, + pages = {032510}, + title = {Hooke's Law Correlation in Two-Electron Systems}, + volume = {81}, + year = {2010}, + Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevA.81.032510}} + +@article{Loos_2010d, + author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1103/PhysRevLett.105.113001}, + file = {/Users/loos/Zotero/storage/I2UH4CU5/26.pdf}, + issn = {0031-9007, 1079-7114}, + journal = {Phys. Rev. Lett.}, + 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_2010e, + author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1080/00268976.2010.508472}, + file = {/Users/loos/Zotero/storage/TLWJZ3HQ/25.pdf}, + issn = {0026-8976, 1362-3028}, + journal = {Mol. Phys.}, + month = oct, + number = {19-20}, + pages = {2527--2532}, + title = {Excited States of Spherium}, + volume = {108}, + year = {2010}, + Bdsk-Url-1 = {https://dx.doi.org/10.1080/00268976.2010.508472}} + +@article{Loos_2011, + author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1103/PhysRevB.84.033103}, + file = {/Users/loos/Zotero/storage/NK4SJ24B/29.pdf}, + issn = {1098-0121, 1550-235X}, + journal = {Phys. Rev. B}, + month = jul, + number = {3}, + pages = {033103}, + title = {Correlation Energy of the Spin-Polarized Uniform Electron Gas at High Density}, + volume = {84}, + year = {2011}, + Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevB.84.033103}} + +@article{Loos_2011a, + author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1103/PhysRevB.83.233102}, + file = {/Users/loos/Zotero/storage/2QNIQXM5/28.pdf}, + issn = {1098-0121, 1550-235X}, + journal = {Phys. Rev. B}, + 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{Loos_2011b, + author = {Loos, P. F. and Gill, Peter M. W.}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1063/1.3665393}, + file = {/Users/loos/Zotero/storage/R8SHV7JI/31.pdf}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + number = {21}, + pages = {214111}, + shorttitle = {Thinking Outside the Box}, + title = {Thinking outside the box: The uniform electron gas on a hypersphere}, + volume = {135}, + year = {2011}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.3665393}} + +@article{Loos_2012, + author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1103/PhysRevLett.108.083002}, + file = {/Users/loos/Zotero/storage/D5YVLEB5/34.pdf}, + issn = {0031-9007, 1079-7114}, + journal = {Phys. Rev. Lett.}, + 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 = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1080/00268976.2012.679634}, + file = {/Users/loos/Zotero/storage/H82N8B89/35.pdf}, + issn = {0026-8976, 1362-3028}, + journal = {Mol. Phys.}, + 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 = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1002/qua.23155}, + file = {/Users/loos/Zotero/storage/PMVR53GF/33.pdf}, + issn = {00207608}, + journal = {Int. J. Quantum Chem.}, + 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 = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1016/j.physleta.2012.05.010}, + file = {/Users/loos/Zotero/storage/JUPS4RAD/36.pdf}, + issn = {03759601}, + journal = {Phys. Lett. A}, + month = may, + number = {26-27}, + pages = {1997--2000}, + title = {Understanding Excitons Using Spherical Geometry}, + volume = {376}, + year = {2012}, + Bdsk-Url-1 = {https://dx.doi.org/10.1016/j.physleta.2012.05.010}} + +@article{Loos_2013, + author = {Loos, Pierre-Fran{\c c}ois}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1063/1.4790613}, + file = {/Users/loos/Zotero/storage/47LGX76U/37.pdf}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = feb, + number = {6}, + pages = {064108}, + title = {High-Density Correlation Energy Expansion of the One-Dimensional Uniform Electron Gas}, + volume = {138}, + year = {2013}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4790613}} + +@article{Loos_2013a, + author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1063/1.4802589}, + file = {/Users/loos/Zotero/storage/5Q2YJGTX/38.pdf}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = apr, + number = {16}, + pages = {164124}, + title = {Uniform Electron Gases. {{I}}. {{Electrons}} on a Ring}, + volume = {138}, + year = {2013}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4802589}} + +@article{Loos_2014, + author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1016/j.physleta.2013.11.045}, + file = {/Users/loos/Zotero/storage/BRNDKC4F/40.pdf}, + issn = {03759601}, + journal = {Phys. Lett. A}, + month = jan, + number = {4}, + pages = {329--333}, + title = {Exact Wave Functions for Concentric Two-Electron Systems}, + volume = {378}, + year = {2014}, + Bdsk-Url-1 = {https://dx.doi.org/10.1016/j.physleta.2013.11.045}} + +@article{Loos_2014a, + author = {Loos, Pierre-Fran{\c c}ois}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1103/PhysRevA.89.052523}, + file = {/Users/loos/Zotero/storage/E8XZBSLG/42.pdf}, + issn = {1050-2947, 1094-1622}, + journal = {Phys. Rev. A}, + month = may, + number = {5}, + pages = {052523}, + title = {Generalized Local-Density Approximation and One-Dimensional Finite Uniform Electron Gases}, + volume = {89}, + year = {2014}, + Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevA.89.052523}} + +@article{Loos_2014b, + author = {Loos, Pierre-Fran{\c c}ois and Ball, Caleb J. and Gill, Peter M. W.}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1063/1.4867910}, + file = {/Users/loos/Zotero/storage/QD667QG2/41.pdf}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = may, + number = {18}, + pages = {18A524}, + title = {Uniform Electron Gases. {{II}}. {{The}} Generalized Local Density Approximation in One Dimension}, + volume = {140}, + year = {2014}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4867910}} + +@article{Loos_2015a, + author = {Loos, Pierre-Fran{\c c}ois and Bloomfield, Nathaniel J. and Gill, Peter M. W.}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1063/1.4935374}, + file = {/Users/loos/Zotero/storage/HEH82IUH/47.pdf}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = nov, + number = {18}, + pages = {181101}, + shorttitle = {Communication}, + title = {Communication: {{Three}}-Electron Coalescence Points in Two and Three Dimensions}, + volume = {143}, + year = {2015}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4935374}} + +@article{Loos_2015b, + author = {Loos, Pierre-Fran{\c c}ois and Bressanini, Dario}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1063/1.4922159}, + file = {/Users/loos/Zotero/storage/UBTEMR7G/45.pdf}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + 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_2015c, + author = {Loos, Pierre-Fran{\c c}ois and Ball, Caleb J. and Gill, Peter M. W.}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1039/C4CP03571B}, + file = {/Users/loos/Zotero/storage/4JXMCN8L/44.pdf}, + issn = {1463-9076, 1463-9084}, + journal = {Phys. Chem. Chem. Phys.}, + 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_2016, + author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1002/wcms.1257}, + file = {/Users/loos/Zotero/storage/HEXYAMEN/50.pdf}, + issn = {17590876}, + journal = {Wiley Interdiscip. Rev. Comput. Mol. Sci.}, + month = jul, + number = {4}, + pages = {410--429}, + shorttitle = {The Uniform Electron Gas}, + title = {{{The}} Uniform Electron Gas}, + volume = {6}, + year = {2016}, + Bdsk-Url-1 = {https://dx.doi.org/10.1002/wcms.1257}} + +@article{Loos_2017a, + author = {Loos, Pierre-Fran{\c c}ois}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1063/1.4978409}, + file = {/Users/loos/Zotero/storage/NJ3WTVZZ/54.pdf}, + issn = {0021-9606, 1089-7690}, + journal = {J. Chem. Phys.}, + month = mar, + number = {11}, + pages = {114108}, + title = {Exchange Functionals Based on Finite Uniform Electron Gases}, + volume = {146}, + year = {2017}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4978409}} + +@article{Loos_2019a, + author = {Loos, Pierre-Francois and Jacquemin, Denis}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1021/acs.jctc.8b01103}, + journal = {J. Chem. Theory Comput.}, + pages = {2481--2491}, + title = {Chemically Accurate 0-0 Energies with not-so-Accurate Excited State Geometries}, + volume = {15}, + year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b01103}} + +@article{Loos_2019c, + author = {Loos, Pierre-Fran{\c c}ois and Boggio-Pasqua, Martial and Scemama, Anthony and Caffarel, Michel and Jacquemin, Denis}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1021/acs.jctc.8b01205}, + eprint = {https://doi.org/10.1021/acs.jctc.8b01205}, + journal = {J. Chem. Theory Comput.}, + number = {3}, + pages = {1939--1956}, + title = {Reference Energies for Double Excitations}, + url = {https://doi.org/10.1021/acs.jctc.8b01205}, + volume = {15}, + year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b01205}} + +@article{Loos_2019d, + author = {P. F. Loos and B. Pradines and A. Scemama and J. Toulouse and E. Giner}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + 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.jctc.8b01103}} + +@article{Loos_2020a, + author = {P. F. Loos and B. Pradines and A. Scemama and E. Giner and J. Toulouse}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + journal = {J. Chem. Theory Comput.}, + pages = {in press}, + title = {A Density-Based Basis-Set Incompleteness Correction for GW Methods}, + year = {2020}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b01103}} + +@article{Loos_2020b, + author = {Loos, Pierre-Fran{\c c}ois and Jacquemin, Denis}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1021/acs.jpclett.9b03652}, + journal = {J. Phys. Chem. Lett.}, + number = {3}, + pages = {974-980}, + title = {Is ADC(3) as Accurate as CC3 for Valence and Rydberg Transition Energies?}, + volume = {11}, + year = {2020}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.9b03652}} + +@article{Loos_2020c, + author = {P. F. Loos and F. Lipparini and M. Boggio-Pasqua and A. Scemama and D. Jacquemin}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1021/acs.jctc.9b01216}, + journal = {J. Chem. Theory Comput.}, + pages = {1711--1741}, + title = {A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Sized Molecules}, + volume = {16}, + year = {2020}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.9b01216}} + +@article{Loos_2020d, + author = {Loos, Pierre-Fran{\c c}ois and Scemama, Anthony and Jacquemin, Denis}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1021/acs.jpclett.0c00014}, + journal = {J. Phys. Chem. Lett.}, + number = {6}, + pages = {2374-2383}, + title = {The Quest for Highly Accurate Excitation Energies: A Computational Perspective}, + volume = {11}, + year = {2020}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.0c00014}} + +@article{Loos_2020e, + author = {Loos, Pierre-Fran{\c c}ois and Scemama, Anthony and Duchemin, Ivan and Jacquemin, Denis and Blase, Xavier}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1021/acs.jpclett.0c00460}, + journal = {J. Phys. Chem. Lett.}, + number = {9}, + pages = {3536-3545}, + title = {Pros and Cons of the Bethe--Salpeter Formalism for Ground-State Energies}, + volume = {11}, + year = {2020}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.0c00460}} + +@article{Loos_2020f, + author = {Loos, Pierre-Fran{\c c}ois and Scemama, Anthony and Boggio-Pasqua, Martial and Jacquemin, Denis}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1021/acs.jctc.0c00227}, + journal = {J. Chem. Theory Comput.}, + number = {6}, + pages = {3720-3736}, + title = {Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals}, + volume = {16}, + year = {2020}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.0c00227}} + +@article{Loos_2020g, + author = {Loos,Pierre-Fran{\c c}ois and Fromager,Emmanuel}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1063/5.0007388}, + journal = {J. Chem. Phys.}, + number = {21}, + pages = {214101}, + title = {A weight-dependent local correlation density-functional approximation for ensembles}, + volume = {152}, + year = {2020}, + Bdsk-Url-1 = {https://doi.org/10.1063/5.0007388}} + +@article{Loos_2020h, + author = {Loos,Pierre-Fran{\c c}ois and Blase,Xavier}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1063/5.0023168}, + journal = {J. Chem. Phys.}, + number = {11}, + pages = {114120}, + title = {Dynamical correction to the Bethe--Salpeter equation beyond the plasmon-pole approximation}, + volume = {153}, + year = {2020}, + Bdsk-Url-1 = {https://doi.org/10.1063/5.0023168}} + +@article{Loos_2020i, + author = {Loos,Pierre-Fran{\c c}ois and Damour,Yann and Scemama,Anthony}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1063/5.0027617}, + journal = {J. Chem. Phys.}, + number = {17}, + pages = {176101}, + title = {The performance of CIPSI on the ground state electronic energy of benzene}, + volume = {153}, + year = {2020}, + Bdsk-Url-1 = {https://doi.org/10.1063/5.0027617}} + +@misc{Marie_2020, + archiveprefix = {arXiv}, + author = {Antoine Marie and Hugh G. A. Burton and Pierre-Fran{\c c}ois Loos}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + eprint = {2012.03688}, + primaryclass = {physics.chem-ph}, + title = {Perturbation Theory in the Complex Plane: Exceptional Points and Where to Find Them}, + year = {2020}} + +@article{Marut_2021, + abstract = {Gross--Oliveira--Kohn (GOK) ensemble density-functional theory (GOK-DFT) is a time-independent extension of density-functional theory (DFT) which allows the computation of excited-state energies via the derivatives of the ensemble energy with respect to the ensemble weights. Contrary to the time-dependent version of DFT (TD-DFT){,} double excitations can be easily computed within GOK-DFT. However{,} to take full advantage of this formalism{,} one must have access to a weight-dependent exchange--correlation functional in order to model the infamous ensemble derivative contribution to the excitation energies. In the present article{,} we discuss the construction of first-rung (i.e.{,} local) weight-dependent exchange--correlation density-functional approximations for two-electron atomic and molecular systems (He and H2) specifically designed for the computation of double excitations within GOK-DFT. In the spirit of optimally-tuned range-separated hybrid functionals{,} a two-step system-dependent procedure is proposed to obtain accurate energies associated with double excitations.}, + author = {Marut, Clotilde and Senjean, Bruno and Fromager, Emmanuel and Loos, Pierre-Fran{\c c}ois}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1039/D0FD00059K}, + journal = {Faraday Discuss.}, + pages = {-}, + title = {Weight dependence of local exchange--correlation functionals in ensemble density-functional theory: double excitations in two-electron systems}, + year = {2020}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/D0FD00059K}} + +@article{Moreau_2004, + author = {Moreau, Y. and Loos, P.-F. and Assfeld, X.}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1007/s00214-004-0581-4}, + file = {/Users/loos/Zotero/storage/I2GBGPYP/1.pdf}, + issn = {1432-881X, 1432-2234}, + journal = {Theor. Chem. Acc.}, + month = sep, + number = {4}, + shorttitle = {Solvent Effects on the Asymmetric {{Diels}}?}, + title = {Solvent Effects on the Asymmetric {{Diels}}?{{Alder}} Reaction between Cyclopentadiene and (?)-Menthyl Acrylate Revisited with the Three-Layer Hybrid Local Self-Consistent Field/Molecular Mechanics/Self-Consistent Reaction Field Method}, + volume = {112}, + year = {2004}, + Bdsk-Url-1 = {https://dx.doi.org/10.1007/s00214-004-0581-4}} + +@article{Preat_2007, + author = {Preat, Julien and Loos, Pierre-Francois and Assfeld, Xavier and Jacquemin, Denis and Perpete, Eric A.}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1016/j.theochem.2006.12.047}, + file = {/Users/loos/Zotero/storage/4BZSHB49/7.pdf}, + issn = {01661280}, + journal = {Journal of Molecular Structure: THEOCHEM}, + month = apr, + number = {1-3}, + pages = {85--91}, + shorttitle = {A {{TD}}-{{DFT}} Investigation of {{UV}} Spectra of Pyrano{\"\i}dic Dyes}, + title = {A {{TD}}-{{DFT}} Investigation of {{UV}} Spectra of Pyranoidic Dyes: {{A NCM}} vs {{PCM}} Comparison}, + volume = {808}, + year = {2007}, + Bdsk-Url-1 = {https://dx.doi.org/10.1016/j.theochem.2006.12.047}} + +@article{Preat_2007a, + author = {Preat, Julien and Loos, Pierre-Francois and Assfeld, Xavier and Jacquemin, Denis and Perpete, Eric A.}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1002/qua.21182}, + file = {/Users/loos/Zotero/storage/D5F3ED8Z/4.pdf}, + issn = {00207608, 1097461X}, + journal = {Int. 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F.}, + booktitle = {Anales de La {{Asociaci{\'o}n Qu{\'\i}mica Argentina}}}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + file = {/Users/loos/Zotero/storage/XGMNTL9R/3.pdf}, + pages = {19--26}, + publisher = {{SciELO Argentina}}, + title = {Electronic Factors Favouring the Cis Conformation in Proline Peptidic Bonds}, + volume = {94}, + year = {2006}} + +@misc{Sarkar_2020, + archiveprefix = {arXiv}, + author = {Rudraditya Sarkar and Martial Boggio-Pasqua and Pierre-Fran{\c c}ois Loos and Denis Jacquemin}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + eprint = {2011.13233}, + primaryclass = {physics.chem-ph}, + title = {Benchmarking TD-DFT and Wave Function Methods for Oscillator Strengths and Excited-State Dipole Moments}, + year = {2020}} + +@article{Scemama_2018a, + author = {A. Scemama and Y. Garniron and M. Caffarel and P. F. Loos}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1021/acs.jctc.7b01250}, + journal = {J. Chem. Theory Comput.}, + pages = {1395}, + title = {Deterministic Construction Of Nodal Surfaces Within Quantum Monte Carlo: The Case Of {{FeS}}}, + volume = {14}, + year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b01250}} + +@article{Scemama_2018b, + author = {A. Scemama and A. Benali and D. Jacquemin and M. Caffarel and P. F. Loos}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1063/1.5041327}, + journal = {J. Chem. Phys.}, + pages = {034108}, + title = {Excitation Energies From Diffusion Monte Carlo Using Selected Configuration Interaction Nodes}, + volume = {149}, + year = {2018}, + Bdsk-Url-1 = {https://arxiv.org/pdf/1805.09553.pdf}} + +@article{Scemama_2020, + author = {Scemama,Anthony and Giner,Emmanuel and Benali,Anouar and Loos,Pierre-Fran{\c c}ois}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + doi = {10.1063/5.0026324}, + journal = {J. Chem. Phys.}, + number = {17}, + pages = {174107}, + title = {Taming the fixed-node error in diffusion Monte Carlo via range separation}, + volume = {153}, + year = {2020}, + Bdsk-Url-1 = {https://doi.org/10.1063/5.0026324}} + +@misc{Veril_2020, + archiveprefix = {arXiv}, + author = {Micka{\"e}l V{\'e}ril and Anthony Scemama and Michel Caffarel and Filippo Lipparini and Martial Boggio-Pasqua and Denis Jacquemin and Pierre-Fran{\c c}ois Loos}, + date-added = {2020-12-09 09:59:26 +0100}, + date-modified = {2020-12-09 09:59:26 +0100}, + eprint = {2011.14675}, + primaryclass = {physics.chem-ph}, + title = {QUESTDB: a database of highly-accurate excitation energies for the electronic structure community}, + year = {2020}} + +@article{Lee_2018, + author = {Lee,Seunghoon and Filatov,Michael and Lee,Sangyoub and Choi,Cheol Ho}, + date-added = {2020-12-09 09:44:27 +0100}, + date-modified = {2020-12-09 09:44:38 +0100}, + doi = {10.1063/1.5044202}, + journal = {J. Chem. Phys.}, + number = {10}, + pages = {104101}, + title = {Eliminating spin-contamination of spin-flip time dependent density functional theory within linear response formalism by the use of zeroth-order mixed-reference (MR) reduced density matrix}, + url = {https://doi.org/10.1063/1.5044202}, + volume = {149}, + year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.5044202}} + +@article{Zhang_2016, + author = {Zhang,Du and Yang,Weitao}, + date-added = {2020-12-09 09:10:54 +0100}, + date-modified = {2020-12-09 09:11:10 +0100}, + doi = {10.1063/1.4964501}, + journal = {J. Chem. Phys.}, + number = {14}, + pages = {144105}, + title = {Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation}, + volume = {145}, + year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4964501}} + +@article{Yang_2013b, + author = {Yang,Yang and van Aggelen,Helen and Yang,Weitao}, + date-added = {2020-12-09 09:10:23 +0100}, + date-modified = {2020-12-09 09:10:44 +0100}, + doi = {10.1063/1.4834875}, + journal = {J. Chem. Phys.}, + number = {22}, + pages = {224105}, + title = {Double, Rydberg and charge transfer excitations from pairing matrix fluctuation and particle-particle random phase approximation}, + volume = {139}, + year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4834875}} + +@article{Yang_2014a, + author = {Yang,Yang and Peng,Degao and Lu,Jianfeng and Yang,Weitao}, + date-added = {2020-12-09 09:09:50 +0100}, + date-modified = {2020-12-09 09:56:51 +0100}, + doi = {10.1063/1.4895792}, + journal = {J. Chem. Phys.}, + number = {12}, + pages = {124104}, + title = {Excitation energies from particle-particle random phase approximation: Davidson algorithm and benchmark studies}, + volume = {141}, + year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4895792}} + +@article{Peng_2014, + author = {Peng,Degao and Yang,Yang and Zhang,Peng and Yang,Weitao}, + date-added = {2020-12-09 09:09:21 +0100}, + date-modified = {2020-12-09 09:09:41 +0100}, + doi = {10.1063/1.4901716}, + journal = {J. Chem. Phys.}, + number = {21}, + pages = {214102}, + title = {Restricted second random phase approximations and Tamm-Dancoff approximations for electronic excitation energy calculations}, + volume = {141}, + year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4901716}} + +@article{Sutton_2018, + author = {Sutton, Christopher and Yang, Yang and Zhang, Du and Yang, Weitao}, + date-added = {2020-12-09 09:08:46 +0100}, + date-modified = {2020-12-09 09:09:02 +0100}, + doi = {10.1021/acs.jpclett.8b01366}, + journal = {J. Phys. Chem. Lett.}, + number = {14}, + pages = {4029-4036}, + title = {Single, Double Electronic Excitations and Exciton Effective Conjugation Lengths in π-Conjugated Systems}, + volume = {9}, + year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.8b01366}} + @article{Liu_2020, author = {C. Liu and J. Kloppenburg and Y. Yao and X. Ren and H. Appel and Y. Kanai and V. Blum}, date-added = {2020-12-06 22:23:41 +0100}, @@ -24,15 +1223,12 @@ abstract = { The equation-of-motion coupled-cluster (EOM-CC) approach is a versatile electronic-structure tool that allows one to describe a variety of multiconfigurational wave functions within single-reference formalism. This review provides a guide to established EOM methods illustrated by examples that demonstrate the types of target states currently accessible by EOM. It focuses on applications of EOM-CC to electronically excited and open-shell species. The examples emphasize EOM's advantages for selected situations often perceived as multireference cases [e.g., interacting states of different nature, Jahn-Teller (JT) and pseudo-JT states, dense manifolds of ionized states, diradicals, and triradicals]. I also discuss limitations and caveats and offer practical solutions to some problematic situations. The review also touches on some formal aspects of the theory and important current developments. }, author = {Krylov, Anna I.}, date-added = {2020-12-06 15:06:47 +0100}, - date-modified = {2020-12-06 15:06:52 +0100}, + date-modified = {2020-12-09 10:09:13 +0100}, doi = {10.1146/annurev.physchem.59.032607.093602}, - eprint = {https://doi.org/10.1146/annurev.physchem.59.032607.093602}, - journal = {Annual Review of Physical Chemistry}, - note = {PMID: 18173379}, + journal = {Annu. Rev. Phys. Chem.}, number = {1}, pages = {433-462}, title = {Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space}, - url = {https://doi.org/10.1146/annurev.physchem.59.032607.093602}, volume = {59}, year = {2008}, Bdsk-Url-1 = {https://doi.org/10.1146/annurev.physchem.59.032607.093602}} @@ -40,14 +1236,12 @@ @article{Manohar_2008, author = {Manohar,Prashant U. and Krylov,Anna I.}, date-added = {2020-12-06 15:04:49 +0100}, - date-modified = {2020-12-06 15:04:56 +0100}, + date-modified = {2020-12-09 10:06:13 +0100}, doi = {10.1063/1.3013087}, - eprint = {https://doi.org/10.1063/1.3013087}, journal = {J. Chem. Phys.}, number = {19}, pages = {194105}, title = {A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions}, - url = {https://doi.org/10.1063/1.3013087}, volume = {129}, year = {2008}, Bdsk-Url-1 = {https://doi.org/10.1063/1.3013087}} @@ -55,15 +1249,12 @@ @article{Golubeva_2007, author = {Golubeva, Anna A. and Nemukhin, Alexandr V. and Klippenstein, Stephen J. and Harding, Lawrence B. and Krylov, Anna I.}, date-added = {2020-12-06 15:04:33 +0100}, - date-modified = {2020-12-06 15:04:44 +0100}, + date-modified = {2020-12-09 10:10:05 +0100}, doi = {10.1021/jp0764079}, - eprint = {https://doi.org/10.1021/jp0764079}, journal = {J. Phys. Chem. A}, - note = {PMID: 18004832}, number = {50}, pages = {13264-13271}, title = {Performance of the Spin-Flip and Multireference Methods for Bond Breaking in Hydrocarbons:  A Benchmark Study}, - url = {https://doi.org/10.1021/jp0764079}, volume = {111}, year = {2007}, Bdsk-Url-1 = {https://doi.org/10.1021/jp0764079}} @@ -71,14 +1262,12 @@ @article{Wang_2005, author = {Wang,Tao and Krylov,Anna I.}, date-added = {2020-12-06 15:04:15 +0100}, - date-modified = {2020-12-06 15:04:28 +0100}, + date-modified = {2020-12-09 10:10:25 +0100}, doi = {10.1063/1.2018645}, - eprint = {https://doi.org/10.1063/1.2018645}, journal = {J. Chem. Phys.}, number = {10}, pages = {104304}, title = {The effect of substituents on electronic states' ordering in meta-xylylene diradicals: Qualitative insights from quantitative studies}, - url = {https://doi.org/10.1063/1.2018645}, volume = {123}, year = {2005}, Bdsk-Url-1 = {https://doi.org/10.1063/1.2018645}} @@ -86,15 +1275,12 @@ @article{Hossain_2017, author = {Hossain, Ekram and Deng, Shihu M. and Gozem, Samer and Krylov, Anna I. and Wang, Xue-Bin and Wenthold, Paul G.}, date-added = {2020-12-06 15:04:01 +0100}, - date-modified = {2020-12-06 15:04:09 +0100}, + date-modified = {2020-12-09 10:10:44 +0100}, doi = {10.1021/jacs.7b05197}, - eprint = {https://doi.org/10.1021/jacs.7b05197}, journal = {J. Am. Chem. Soc.}, - note = {PMID: 28732445}, number = {32}, pages = {11138-11148}, title = {Photoelectron Spectroscopy Study of Quinonimides}, - url = {https://doi.org/10.1021/jacs.7b05197}, volume = {139}, year = {2017}, Bdsk-Url-1 = {https://doi.org/10.1021/jacs.7b05197}} @@ -102,15 +1288,12 @@ @article{Luxon_2018, author = {Luxon, Adam R. and Orms, Natalie and Kanters, Ren{\'e} and Krylov, Anna I. and Parish, Carol A.}, date-added = {2020-12-06 15:03:26 +0100}, - date-modified = {2020-12-06 15:03:38 +0100}, + date-modified = {2020-12-09 10:11:11 +0100}, doi = {10.1021/acs.jpca.7b10576}, - eprint = {https://doi.org/10.1021/acs.jpca.7b10576}, journal = {J. Phys. Chem. A}, - note = {PMID: 29227675}, number = {1}, pages = {420-430}, title = {An ab Initio Exploration of the Bergman Cyclization}, - url = {https://doi.org/10.1021/acs.jpca.7b10576}, volume = {122}, year = {2018}, Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.7b10576}} @@ -118,14 +1301,12 @@ @article{Casanova_2012, author = {Casanova,David}, date-added = {2020-12-06 15:03:14 +0100}, - date-modified = {2020-12-06 15:03:22 +0100}, + date-modified = {2020-12-09 10:11:41 +0100}, doi = {10.1063/1.4747341}, - eprint = {https://doi.org/10.1063/1.4747341}, journal = {J. Chem. Phys.}, number = {8}, pages = {084105}, title = {Avoided crossings, conical intersections, and low-lying excited states with a single reference method: The restricted active space spin-flip configuration interaction approach}, - url = {https://doi.org/10.1063/1.4747341}, volume = {137}, year = {2012}, Bdsk-Url-1 = {https://doi.org/10.1063/1.4747341}} @@ -133,14 +1314,12 @@ @article{Nikiforov_2014, author = {Nikiforov,Alexander and Gamez,Jose A. and Thiel,Walter and Huix-Rotllant,Miquel and Filatov,Michael}, date-added = {2020-12-06 15:02:57 +0100}, - date-modified = {2020-12-06 15:03:06 +0100}, + date-modified = {2020-12-09 10:11:23 +0100}, doi = {10.1063/1.4896372}, - eprint = {https://doi.org/10.1063/1.4896372}, journal = {J. Chem. Phys.}, number = {12}, pages = {124122}, title = {Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules}, - url = {https://doi.org/10.1063/1.4896372}, volume = {141}, year = {2014}, Bdsk-Url-1 = {https://doi.org/10.1063/1.4896372}} @@ -148,14 +1327,12 @@ @article{Lefrancois_2016, author = {Lefrancois,Daniel and Rehn,Dirk R. and Dreuw,Andreas}, date-added = {2020-12-06 15:02:47 +0100}, - date-modified = {2020-12-06 15:02:51 +0100}, + date-modified = {2020-12-09 09:55:56 +0100}, doi = {10.1063/1.4961298}, - eprint = {https://doi.org/10.1063/1.4961298}, - journal = {The Journal of Chemical Physics}, + journal = {J. Chem. Phys.}, number = {8}, pages = {084102}, title = {Accurate adiabatic singlet-triplet gaps in atoms and molecules employing the third-order spin-flip algebraic diagrammatic construction scheme for the polarization propagator}, - url = {https://doi.org/10.1063/1.4961298}, volume = {145}, year = {2016}, Bdsk-Url-1 = {https://doi.org/10.1063/1.4961298}} @@ -196,14 +1373,12 @@ @article{Lefrancois_2015, author = {Lefrancois,Daniel and Wormit,Michael and Dreuw,Andreas}, date-added = {2020-12-06 14:49:23 +0100}, - date-modified = {2020-12-06 14:49:30 +0100}, + date-modified = {2020-12-09 09:56:07 +0100}, doi = {10.1063/1.4931653}, - eprint = {https://doi.org/10.1063/1.4931653}, journal = {J. Chem. Phys.}, number = {12}, pages = {124107}, title = {Adapting algebraic diagrammatic construction schemes for the polarization propagator to problems with multi-reference electronic ground states exploiting the spin-flip ansatz}, - url = {https://doi.org/10.1063/1.4931653}, volume = {143}, year = {2015}, Bdsk-Url-1 = {https://doi.org/10.1063/1.4931653}} @@ -227,14 +1402,12 @@ @article{Levchenko_2004, author = {Levchenko,Sergey V. and Krylov,Anna I.}, date-added = {2020-12-06 14:37:40 +0100}, - date-modified = {2020-12-06 14:37:50 +0100}, + date-modified = {2020-12-09 10:05:32 +0100}, doi = {10.1063/1.1630018}, - eprint = {https://doi.org/10.1063/1.1630018}, journal = {J. Chem. Phys.}, number = {1}, pages = {175-185}, title = {Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene}, - url = {https://doi.org/10.1063/1.1630018}, volume = {120}, year = {2004}, Bdsk-Url-1 = {https://doi.org/10.1063/1.1630018}} @@ -276,14 +1449,12 @@ @article{Krylov_2002, author = {Krylov,Anna I. and Sherrill,C. David}, date-added = {2020-12-06 14:36:32 +0100}, - date-modified = {2020-12-06 14:36:39 +0100}, + date-modified = {2020-12-09 09:56:25 +0100}, doi = {10.1063/1.1445116}, - eprint = {https://doi.org/10.1063/1.1445116}, journal = {J. Chem. Phys.}, number = {8}, pages = {3194-3203}, title = {Perturbative corrections to the equation-of-motion spin--flip self-consistent field model: Application to bond-breaking and equilibrium properties of diradicals}, - url = {https://doi.org/10.1063/1.1445116}, volume = {116}, year = {2002}, Bdsk-Url-1 = {https://doi.org/10.1063/1.1445116}} @@ -291,14 +1462,12 @@ @article{Sears_2003, author = {Sears,John S. and Sherrill,C. David and Krylov,Anna I.}, date-added = {2020-12-06 14:35:55 +0100}, - date-modified = {2020-12-06 14:36:03 +0100}, + date-modified = {2020-12-09 09:57:03 +0100}, doi = {10.1063/1.1568735}, - eprint = {https://doi.org/10.1063/1.1568735}, journal = {J. Chem. Phys.}, number = {20}, pages = {9084-9094}, title = {A spin-complete version of the spin-flip approach to bond breaking: What is the impact of obtaining spin eigenfunctions?}, - url = {https://doi.org/10.1063/1.1568735}, volume = {118}, year = {2003}, Bdsk-Url-1 = {https://doi.org/10.1063/1.1568735}} @@ -306,14 +1475,12 @@ @article{Slipchenko_2002, author = {Slipchenko,Lyudmila V. and Krylov,Anna I.}, date-added = {2020-12-06 14:35:38 +0100}, - date-modified = {2020-12-06 14:35:48 +0100}, + date-modified = {2020-12-09 10:09:36 +0100}, doi = {10.1063/1.1498819}, - eprint = {https://doi.org/10.1063/1.1498819}, journal = {J. Chem. Phys.}, number = {10}, pages = {4694-4708}, title = {Singlet-triplet gaps in diradicals by the spin-flip approach: A benchmark study}, - url = {https://doi.org/10.1063/1.1498819}, volume = {117}, year = {2002}, Bdsk-Url-1 = {https://doi.org/10.1063/1.1498819}} @@ -321,14 +1488,12 @@ @article{Slipchenko_2003, author = {Slipchenko,Lyudmila V. and Krylov,Anna I.}, date-added = {2020-12-06 14:34:59 +0100}, - date-modified = {2020-12-06 14:35:07 +0100}, + date-modified = {2020-12-09 10:09:42 +0100}, doi = {10.1063/1.1561052}, - eprint = {https://doi.org/10.1063/1.1561052}, journal = {J. Chem. Phys.}, number = {15}, pages = {6874-6883}, title = {Electronic structure of the trimethylenemethane diradical in its ground and electronically excited states: Bonding, equilibrium geometries, and vibrational frequencies}, - url = {https://doi.org/10.1063/1.1561052}, volume = {118}, year = {2003}, Bdsk-Url-1 = {https://doi.org/10.1063/1.1561052}} @@ -366,14 +1531,12 @@ @article{Casanova_2008, author = {Casanova,David and Head-Gordon,Martin}, date-added = {2020-12-06 14:34:10 +0100}, - date-modified = {2020-12-06 14:34:19 +0100}, + date-modified = {2020-12-09 09:58:05 +0100}, doi = {10.1063/1.2965131}, - eprint = {https://doi.org/10.1063/1.2965131}, journal = {J. Chem. Phys.}, number = {6}, pages = {064104}, title = {The spin-flip extended single excitation configuration interaction method}, - url = {https://doi.org/10.1063/1.2965131}, volume = {129}, year = {2008}, Bdsk-Url-1 = {https://doi.org/10.1063/1.2965131}} @@ -382,14 +1545,11 @@ abstract = {A new formulation of the spin-flip (SF) method is presented. The electronic wave function is specified by the definition of an active space and through α-to-β excitations from a Hartree--Fock reference. The method belongs to the restricted active space (RAS) family{,} where the CI expansion is restricted by classifying the molecular orbitals in three subspaces. Properties such as spin completeness{,} variationality{,} size consistency{,} size intensivity{,} and orbital invariance are discussed. The implementation and applications use a particular truncation of the wave function{,} with the inclusion of hole and particle contributions such that for fixed active space size{,} the number of amplitudes is linear in molecular size. This approach is used to investigate single and double bond-breaking{,} the singlet--triplet gap of linear acenes{,} electronic transitions in three Ni(ii) octahedral complexes{,} the low-lying states of the 2{,}5-didehydrometaxylylene (DDMX) tetraradical and the ground state multiplicity of 28 non-Kekul{\'e} structures. The results suggest that this approach can provide a quite well balanced description of nearly degenerate electronic states at moderate computational cost.}, author = {Casanova, David and Head-Gordon, Martin}, date-added = {2020-12-06 14:33:51 +0100}, - date-modified = {2020-12-06 14:34:00 +0100}, + date-modified = {2020-12-09 09:58:22 +0100}, doi = {10.1039/B911513G}, - issue = {42}, journal = {Phys. Chem. Chem. Phys.}, pages = {9779-9790}, - publisher = {The Royal Society of Chemistry}, title = {Restricted active space spin-flip configuration interaction approach: theory{,} implementation and examples}, - url = {http://dx.doi.org/10.1039/B911513G}, volume = {11}, year = {2009}, Bdsk-Url-1 = {http://dx.doi.org/10.1039/B911513G}} @@ -397,14 +1557,12 @@ @article{Casanova_2009a, author = {Casanova,David and Slipchenko,Lyudmila V. and Krylov,Anna I. and Head-Gordon,Martin}, date-added = {2020-12-06 14:33:13 +0100}, - date-modified = {2020-12-06 14:34:04 +0100}, + date-modified = {2020-12-09 09:58:13 +0100}, doi = {10.1063/1.3066652}, - eprint = {https://doi.org/10.1063/1.3066652}, journal = {J. Chem. Phys.}, number = {4}, pages = {044103}, title = {Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples}, - url = {https://doi.org/10.1063/1.3066652}, volume = {130}, year = {2009}, Bdsk-Url-1 = {https://doi.org/10.1063/1.3066652}} @@ -413,14 +1571,11 @@ abstract = {In this paper{,} we report the development{,} implementation{,} and assessment of a novel method for describing strongly correlated systems{,} spin--flip non-orthogonal configuration interaction (SF-NOCI). The wavefunction is defined to be a linear combination of independently relaxed Slater determinants obtained from all possible spin--flipping excitations within a localized orbital active-space{,} typically taken to be the singly occupied orbitals of a high-spin ROHF wavefunction. The constrained orbital optimization of each CI basis configuration is defined such that only non-active-space orbitals are allowed to relax (all active space orbitals are fixed). A number of simplifications and benefits arise due to the fact that only a restricted number of orbital rotations are permitted{,} (1) basis states cannot coalesce during SCF{,} (2) basis state optimization is better conditioned due to a larger effective HOMO--LUMO gap{,} (3) smooth potential energy surfaces are easily obtained{,} (4) the Hamiltonian coupling between two basis states with non-orthogonal orbitals is greatly simplified. To illustrate the advantages over a conventional orthogonal CI expansion{,} we investigate exchange coupling constants of bimetallic complexes{,} the avoided crossing of the lowest singlet states during LiF dissociation{,} and ligand non-innocence in an organometallic complex. These numerical examples indicate that good qualitative agreement can be obtained with SF-NOCI{,} but dynamical correlation must be included to obtain quantitative accuracy.}, author = {Mayhall, Nicholas J. and Horn, Paul R. and Sundstrom, Eric J. and Head-Gordon, Martin}, date-added = {2020-12-06 14:32:58 +0100}, - date-modified = {2020-12-06 14:33:04 +0100}, + date-modified = {2020-12-09 10:07:57 +0100}, doi = {10.1039/C4CP02818J}, - issue = {41}, journal = {Phys. Chem. Chem. Phys.}, pages = {22694-22705}, - publisher = {The Royal Society of Chemistry}, title = {Spin--flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated molecules}, - url = {http://dx.doi.org/10.1039/C4CP02818J}, volume = {16}, year = {2014}, Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP02818J}} @@ -428,15 +1583,12 @@ @article{Mayhall_2014b, author = {Mayhall, Nicholas J. and Goldey, Matthew and Head-Gordon, Martin}, date-added = {2020-12-06 14:32:34 +0100}, - date-modified = {2020-12-06 14:32:50 +0100}, + date-modified = {2020-12-09 10:07:50 +0100}, doi = {10.1021/ct400898p}, - eprint = {https://doi.org/10.1021/ct400898p}, journal = {J. Chem. Phys.}, - note = {PMID: 26580035}, number = {2}, pages = {589-599}, title = {A Quasidegenerate Second-Order Perturbation Theory Approximation to RAS-nSF for Excited States and Strong Correlations}, - url = {https://doi.org/10.1021/ct400898p}, volume = {10}, year = {2014}, Bdsk-Url-1 = {https://doi.org/10.1021/ct400898p}} @@ -460,14 +1612,12 @@ @article{Dutta_2013, author = {Dutta,Achintya Kumar and Pal,Sourav and Ghosh,Debashree}, date-added = {2020-12-06 14:32:03 +0100}, - date-modified = {2020-12-06 14:32:13 +0100}, + date-modified = {2020-12-09 10:06:28 +0100}, doi = {10.1063/1.4821936}, - eprint = {https://doi.org/10.1063/1.4821936}, journal = {J. Chem. Phys.}, number = {12}, pages = {124116}, title = {Perturbative approximations to single and double spin flip equation of motion coupled cluster singles doubles methods}, - url = {https://doi.org/10.1063/1.4821936}, volume = {139}, year = {2013}, Bdsk-Url-1 = {https://doi.org/10.1063/1.4821936}} @@ -475,14 +1625,12 @@ @article{Mayhall_2014a, author = {Mayhall,Nicholas J. and Head-Gordon,Martin}, date-added = {2020-12-06 14:31:48 +0100}, - date-modified = {2020-12-06 14:32:46 +0100}, + date-modified = {2020-12-09 10:07:43 +0100}, doi = {10.1063/1.4889918}, - eprint = {https://doi.org/10.1063/1.4889918}, journal = {J. Chem. Phys.}, number = {4}, pages = {044112}, title = {Increasing spin-flips and decreasing cost: Perturbative corrections for external singles to the complete active space spin flip model for low-lying excited states and strong correlation}, - url = {https://doi.org/10.1063/1.4889918}, volume = {141}, year = {2014}, Bdsk-Url-1 = {https://doi.org/10.1063/1.4889918}} @@ -490,14 +1638,12 @@ @article{Shao_2003, author = {Shao,Yihan and Head-Gordon,Martin and Krylov,Anna I.}, date-added = {2020-12-06 14:31:30 +0100}, - date-modified = {2020-12-06 14:31:36 +0100}, + date-modified = {2020-12-09 10:06:43 +0100}, doi = {10.1063/1.1545679}, - eprint = {https://doi.org/10.1063/1.1545679}, - journal = {The Journal of Chemical Physics}, + journal = {J. Chem. Phys.}, number = {11}, pages = {4807-4818}, title = {The spin--flip approach within time-dependent density functional theory: Theory and applications to diradicals}, - url = {https://doi.org/10.1063/1.1545679}, volume = {118}, year = {2003}, Bdsk-Url-1 = {https://doi.org/10.1063/1.1545679}} @@ -505,14 +1651,12 @@ @article{Bernard_2012, author = {Bernard,Yves A. and Shao,Yihan and Krylov,Anna I.}, date-added = {2020-12-06 14:31:11 +0100}, - date-modified = {2020-12-06 14:31:21 +0100}, + date-modified = {2020-12-09 10:07:29 +0100}, doi = {10.1063/1.4714499}, - eprint = {https://doi.org/10.1063/1.4714499}, journal = {J. Chem. Phys.}, number = {20}, pages = {204103}, title = {General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks}, - url = {https://doi.org/10.1063/1.4714499}, volume = {136}, year = {2012}, Bdsk-Url-1 = {https://doi.org/10.1063/1.4714499}} @@ -520,15 +1664,12 @@ @article{Orms_2018, author = {Orms, Natalie and Rehn, Dirk R. and Dreuw, Andreas and Krylov, Anna I.}, date-added = {2020-12-06 14:30:50 +0100}, - date-modified = {2020-12-06 14:31:05 +0100}, + date-modified = {2020-12-09 10:11:01 +0100}, doi = {10.1021/acs.jctc.7b01012}, - eprint = {https://doi.org/10.1021/acs.jctc.7b01012}, journal = {J. Chem. Theory Comput.}, - note = {PMID: 29268010}, number = {2}, pages = {638-648}, title = {Characterizing Bonding Patterns in Diradicals and Triradicals by Density-Based Wave Function Analysis: A Uniform Approach}, - url = {https://doi.org/10.1021/acs.jctc.7b01012}, volume = {14}, year = {2018}, Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b01012}} @@ -536,15 +1677,12 @@ @article{Manohar_2009, author = {Manohar, Prashant U. and Koziol, Lucas and Krylov, Anna I.}, date-added = {2020-12-06 14:30:03 +0100}, - date-modified = {2020-12-06 14:30:08 +0100}, + date-modified = {2020-12-09 10:06:00 +0100}, doi = {10.1021/jp810522e}, - eprint = {https://doi.org/10.1021/jp810522e}, - journal = {The Journal of Physical Chemistry A}, - note = {PMID: 19236028}, + journal = {J. Phys. Chem. A}, number = {11}, pages = {2591-2599}, title = {Effect of a Heteroatom on Bonding Patterns and Triradical Stabilization Energies of 2,4,6-Tridehydropyridine versus 1,3,5-Tridehydrobenzene}, - url = {https://doi.org/10.1021/jp810522e}, volume = {113}, year = {2009}, Bdsk-Url-1 = {https://doi.org/10.1021/jp810522e}} @@ -552,15 +1690,12 @@ @article{Krylov_2005, author = {Krylov, Anna I.}, date-added = {2020-12-06 14:29:35 +0100}, - date-modified = {2020-12-06 14:29:43 +0100}, + date-modified = {2020-12-09 10:08:27 +0100}, doi = {10.1021/jp0528212}, - eprint = {https://doi.org/10.1021/jp0528212}, - journal = {The Journal of Physical Chemistry A}, - note = {PMID: 16863112}, + journal = {J. Phys. Chem. A}, number = {47}, pages = {10638-10645}, title = {Triradicals}, - url = {https://doi.org/10.1021/jp0528212}, volume = {109}, year = {2005}, Bdsk-Url-1 = {https://doi.org/10.1021/jp0528212}} @@ -798,14 +1933,12 @@ @article{Li_2010, author = {Li,Zhendong and Liu,Wenjian}, date-added = {2020-10-28 14:19:49 +0100}, - date-modified = {2020-10-28 14:19:52 +0100}, + date-modified = {2020-12-09 09:57:28 +0100}, doi = {10.1063/1.3463799}, - eprint = {https://doi.org/10.1063/1.3463799}, - journal = {The Journal of Chemical Physics}, + journal = {J. Chem. Phys.}, number = {6}, pages = {064106}, title = {Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory}, - url = {https://doi.org/10.1063/1.3463799}, volume = {133}, year = {2010}, Bdsk-Url-1 = {https://doi.org/10.1063/1.3463799}} @@ -813,14 +1946,12 @@ @article{Li_2011b, author = {Li,Zhendong and Liu,Wenjian}, date-added = {2020-10-28 14:18:56 +0100}, - date-modified = {2020-10-28 14:19:00 +0100}, + date-modified = {2020-12-09 09:57:45 +0100}, doi = {10.1063/1.3660688}, - eprint = {https://doi.org/10.1063/1.3660688}, - journal = {The Journal of Chemical Physics}, + journal = {J. Chem. Phys.}, number = {19}, pages = {194106}, title = {Spin-adapted open-shell time-dependent density functional theory. III. An even better and simpler formulation}, - url = {https://doi.org/10.1063/1.3660688}, volume = {135}, year = {2011}, Bdsk-Url-1 = {https://doi.org/10.1063/1.3660688}} @@ -828,25 +1959,16 @@ @article{Li_2011a, author = {Li,Zhendong and Liu,Wenjian and Zhang,Yong and Suo,Bingbing}, date-added = {2020-10-28 14:18:03 +0100}, - date-modified = {2020-12-05 20:44:31 +0100}, + date-modified = {2020-12-09 09:57:33 +0100}, doi = {10.1063/1.3573374}, journal = {J. Chem. Phys.}, number = {13}, pages = {134101}, title = {Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application}, - url = {https://doi.org/10.1063/1.3573374}, volume = {134}, year = {2011}, Bdsk-Url-1 = {https://doi.org/10.1063/1.3573374}} -@article{Authier_2020, - author = {J. Authier and P. F. Loos}, - date-added = {2020-10-28 11:21:07 +0100}, - date-modified = {2020-10-28 11:21:41 +0100}, - journal = {J. Chem. Phys.}, - title = {Dynamical Kernels for Optical Excitations}, - year = {in press}} - @article{Casanova_2020, author = {D. Casanova and A. I. Krylov}, date-added = {2020-10-25 13:00:27 +0100}, @@ -1148,17 +2270,6 @@ year = {2019}, Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.9b00981}} -@article{Loos_2020e, - author = {Pierre-Francois Loos and Xavier Blase}, - date-modified = {2020-10-15 22:26:21 +0200}, - doi = {10.1063/5.0023168}, - journal = {J. Chem. Phys.}, - pages = {114120}, - title = {{{Dynamical Correction to the Bethe-Salpeter Equation Beyond the Plasmon-Pole Approximation}}}, - volume = {153}, - year = {2020}, - Bdsk-Url-1 = {https://doi.org/10.1063/5.0023168}} - @article{Lowdin_1963, author = {P. L{\"o}wdin}, date-added = {2020-07-20 08:49:22 +0200}, @@ -1217,30 +2328,6 @@ year = {2011}, Bdsk-Url-1 = {https://tel.archives-ouvertes.fr/tel-01027522}} -@article{Blase_2020, - author = {X. Blase and I. Duchemin and D. Jacquemin and P. F. Loos}, - date-added = {2020-06-22 09:07:38 +0200}, - date-modified = {2020-09-08 20:26:11 +0200}, - doi = {10.1021/acs.jpclett.0c01875}, - journal = {J. Phys. Chem. Lett.}, - pages = {7371}, - title = {The Bethe-Salpeter Equation Formalism: From Physics to Chemistry}, - volume = {11}, - year = {2020}, - Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.0c01875}} - -@article{Loos_2020d, - author = {P. F. Loos and E. Fromager}, - date-added = {2020-06-21 21:41:42 +0200}, - date-modified = {2020-06-21 21:42:24 +0200}, - doi = {10.1063/5.0007388}, - journal = {J. Chem. Phys.}, - pages = {214101}, - title = {A weight-dependent local correlation density-functional approximation for ensembles}, - volume = {152}, - year = {2020}, - Bdsk-Url-1 = {https://doi.org/10.1063/5.0007388}} - @article{Maitra_2016, author = {N. T. Maitra}, date-added = {2020-06-19 14:18:29 +0200}, @@ -1304,18 +2391,6 @@ year = {2008}, Bdsk-Url-1 = {https://doi.org/10.1209/0295-5075/84/67001}} -@article{Loos_2020b, - author = {P. F. Loos and F. Lipparini and M. Boggio-Pasqua and A. Scemama and D. Jacquemin}, - date-added = {2020-05-29 10:29:27 +0200}, - date-modified = {2020-05-29 10:29:27 +0200}, - doi = {10.1021/acs.jctc.9b01216}, - journal = {J. Chem. Theory Comput.}, - pages = {1711}, - title = {A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules,}, - volume = {16}, - year = {2020}, - Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.9b01216}} - @article{Casida_2005, author = {M. E. Casida}, date-added = {2020-05-29 10:21:26 +0200}, @@ -1406,18 +2481,6 @@ year = {2018}, Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00406}} -@article{Loos_2020c, - author = {P. F. Loos and A. Scemama and M. Boggio-Pasqua and D. Jacquemin}, - date-added = {2020-05-18 22:13:24 +0200}, - date-modified = {2020-06-10 12:38:21 +0200}, - doi = {10.1021/acs.jctc.0c00227}, - journal = {J. Chem. Theory Comput.}, - pages = {3720--3736}, - title = {A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Exotic Molecules and Radicals}, - volume = {16}, - year = {2020}, - Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.9b01216}} - @article{Albrecht_1997, author = {Albrecht, Stefan and Onida, Giovanni and Reining, Lucia}, date-added = {2020-05-18 21:40:28 +0200}, @@ -2876,15 +3939,6 @@ title = {Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Energies}, year = {2020}} -@article{Loos_2020a, - author = {P. F. Loos and A. Scemama and D. Jacquemin}, - date-added = {2020-05-18 21:40:28 +0200}, - date-modified = {2020-05-18 21:40:28 +0200}, - journal = {J. Phys. Chem. Lett.}, - pages = {submitted}, - title = {The Quest for Highly-Accurate Excitation Energies: a Computational Perspective}, - year = {2020}} - @article{Lu_2017, abstract = {We present a new cubic scaling algorithm for the calculation of the RPA correlation energy. Our scheme splits up the dependence between the occupied and virtual orbitals in χ0 by use of Cauchy's integral formula. This introduces an additional integral to be carried out, for which we provide a geometrically convergent quadrature rule. Our scheme also uses the newly developed Interpolative Separable Density Fitting algorithm to further reduce the computational cost in a way analogous to that of the Resolution of Identity method.}, author = {Jianfeng Lu and Kyle Thicke}, @@ -4121,23 +5175,6 @@ year = {2005}, Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cplett.2005.06.107}} -@article{Agboola_2015, - author = {Agboola, Davids and Knol, Anneke L. and Gill, Peter M. W. and Loos, Pierre-Fran{\c c}ois}, - date-added = {2020-01-01 21:36:51 +0100}, - date-modified = {2020-01-01 21:36:51 +0100}, - doi = {10.1063/1.4929353}, - file = {/Users/loos/Zotero/storage/YFD785CA/46.pdf}, - issn = {0021-9606, 1089-7690}, - journal = {J. Chem. Phys.}, - language = {en}, - month = aug, - number = {8}, - pages = {084114}, - title = {Uniform Electron Gases. {{III}}. {{Low}}-Density Gases on Three-Dimensional Spheres}, - volume = {143}, - year = {2015}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.4929353}} - @article{Alam_2016, author = {Alam, Md. Mehboob and Knecht, Stefan and Fromager, Emmanuel}, date-added = {2020-01-01 21:36:51 +0100}, @@ -4576,23 +5613,6 @@ year = {2008}, Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp711944v}} -@article{Bernard_2013, - author = {Bernard, Yves A. and Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.}, - date-added = {2020-01-01 21:36:51 +0100}, - date-modified = {2020-01-01 21:36:51 +0100}, - 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://doi.org/10.1080/00268976.2013.811302}} - @article{Blunt_2015, author = {Blunt, N. S. and Smart, Simon D. and Booth, George H. and Alavi, Ali}, date-added = {2020-01-01 21:36:51 +0100}, @@ -5922,23 +6942,6 @@ year = {2008}, Bdsk-Url-1 = {https://doi.org/10.1021/ct800161m}} -@article{Dumont_2009, - author = {Dumont, \'Elise and Laurent, Ad\`ele D. and Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier}, - date-added = {2020-01-01 21:36:51 +0100}, - date-modified = {2020-01-01 21:36:52 +0100}, - doi = {10.1021/ct900093h}, - file = {/Users/loos/Zotero/storage/DXBEWEYC/15.pdf}, - issn = {1549-9618, 1549-9626}, - journal = {J. Chem. Theory Comput.}, - language = {en}, - month = jun, - number = {6}, - pages = {1700-1708}, - title = {Analyzing the {{Selectivity}} and {{Successiveness}} of a {{Two}}-{{Electron Capture}} on a {{Multiply Disulfide}}-{{Linked Protein}}}, - volume = {5}, - year = {2009}, - Bdsk-Url-1 = {https://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 = {2020-01-01 21:36:51 +0100}, @@ -6385,23 +7388,6 @@ volume = 96, year = 1992} -@article{Fornili_2006, - author = {Fornili, Arianna and Loos, Pierre-Fran{\c c}ois and Sironi, Maurizio and Assfeld, Xavier}, - date-added = {2020-01-01 21:36:51 +0100}, - date-modified = {2020-01-01 21:36:52 +0100}, - 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://doi.org/10.1016/j.cplett.2006.06.095}} - @article{Foulkes_1999, author = {Foulkes, W. M. C. and Hood, Randolph Q. and Needs, R. J.}, date-added = {2020-01-01 21:36:51 +0100}, @@ -6537,35 +7523,6 @@ year = {2017}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4980034}} -@article{Garniron_2017b, - author = {Garniron, Yann and Scemama, Anthony and Loos, Pierre-Fran{\c c}ois and Caffarel, Michel}, - date-added = {2020-01-01 21:36:51 +0100}, - date-modified = {2020-01-01 21:36:52 +0100}, - doi = {10.1063/1.4992127}, - issn = {1089-7690}, - journal = {J. Chem. Phys.}, - month = {Jul}, - number = {3}, - pages = {034101}, - publisher = {AIP Publishing}, - title = {Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory}, - url = {http://dx.doi.org/10.1063/1.4992127}, - volume = {147}, - year = {2017}, - Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4992127}} - -@article{Garniron_2018, - author = {Y. Garniron and A. Scemama and E. Giner and M. Caffarel and P. F. Loos}, - date-added = {2020-01-01 21:36:51 +0100}, - date-modified = {2020-08-27 16:41:38 +0200}, - doi = {10.1063/1.5044503}, - journal = {J. Chem. Phys.}, - pages = {064103}, - title = {Selected Configuration Interaction Dressed by Perturbation}, - volume = {149}, - year = {2018}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.5044503}} - @article{Garziano_2016, author = {Garziano, Luigi and Macr\`i, Vincenzo and Stassi, Roberto and Di Stefano, Omar and Nori, Franco and Savasta, Salvatore}, date-added = {2020-01-01 21:36:51 +0100}, @@ -6632,23 +7589,6 @@ year = {2002}, Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.88.033003}} -@article{Gill_2012, - author = {Gill, Peter M. W. and Loos, Pierre-Fran{\c c}ois}, - date-added = {2020-01-01 21:36:51 +0100}, - date-modified = {2020-01-01 21:36:52 +0100}, - doi = {10.1007/s00214-011-1069-7}, - file = {/Users/loos/Zotero/storage/A85Y7E9B/32.pdf}, - issn = {1432-881X, 1432-2234}, - journal = {Theor. Chem. 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Phys.}, - language = {en}, - month = jun, - number = {21}, - pages = {214112}, - title = {Nodal Surfaces and Interdimensional Degeneracies}, - volume = {142}, - year = {2015}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.4922159}} - @article{Loos_2015d, author = {Loos, Pierre-Fran{\c c}ois and Bloomfield, Nathaniel J. and Gill, Peter M. W.}, date-added = {2020-01-01 21:36:51 +0100}, @@ -8679,24 +9145,6 @@ year = {2015}, Bdsk-Url-1 = {https://doi.org/10.1063/1.4935374}} -@article{Loos_2016, - author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.}, - date-added = {2020-01-01 21:36:51 +0100}, - date-modified = {2020-01-01 21:36:52 +0100}, - 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}, - volume = {6}, - year = {2016}, - Bdsk-Url-1 = {https://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 = {2020-01-01 21:36:51 +0100}, @@ -8713,23 +9161,6 @@ year = {2017}, Bdsk-Url-1 = {https://doi.org/10.1007/s00894-017-3347-3}} -@article{Loos_2017a, - author = {Loos, Pierre-Fran{\c c}ois}, - date-added = {2020-01-01 21:36:51 +0100}, - date-modified = {2020-01-01 21:36:52 +0100}, - doi = {10.1063/1.4978409}, - file = {/Users/loos/Zotero/storage/NJ3WTVZZ/54.pdf}, - issn = {0021-9606, 1089-7690}, - journal = {J. Chem. Phys.}, - language = {en}, - month = mar, - number = {11}, - pages = {114108}, - title = {Exchange Functionals Based on Finite Uniform Electron Gases}, - volume = {146}, - year = {2017}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.4978409}} - @article{Loos_2019, author = {Loos, Pierre-Fran{\c c}ois and Boggio-Pasqua, Martial and Scemama, Anthony and Caffarel, Michel and Jacquemin, Denis}, date-added = {2020-01-01 21:36:51 +0100}, @@ -9310,23 +9741,6 @@ year = {2006}, Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.96.240402}} -@article{Moreau_2004, - author = {Moreau, Y. and Loos, P.-F. and Assfeld, X.}, - date-added = {2020-01-01 21:36:51 +0100}, - date-modified = {2020-01-01 21:36:52 +0100}, - doi = {10.1007/s00214-004-0581-4}, - file = {/Users/loos/Zotero/storage/I2GBGPYP/1.pdf}, - issn = {1432-881X, 1432-2234}, - journal = {Theor. Chem. Acc.}, - language = {en}, - month = sep, - number = {4}, - shorttitle = {Solvent Effects on the Asymmetric {{Diels}}?}, - title = {Solvent Effects on the Asymmetric {{Diels}}?{{Alder}} Reaction between Cyclopentadiene and (?)-Menthyl Acrylate Revisited with the Three-Layer Hybrid Local Self-Consistent Field/Molecular Mechanics/Self-Consistent Reaction Field Method}, - volume = {112}, - year = {2004}, - Bdsk-Url-1 = {https://doi.org/10.1007/s00214-004-0581-4}} - @article{Mori-Sanchez_2008, author = {{Mori-S\'anchez}, Paula and Cohen, Aron J. and Yang, Weitao}, date-added = {2020-01-01 21:36:51 +0100}, @@ -10079,23 +10493,6 @@ volume = {82}, year = {1992}} -@article{Preat_2007a, - author = {Preat, Julien and Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier and Jacquemin, Denis and Perp\`ete, Eric A.}, - date-added = {2020-01-01 21:36:51 +0100}, - date-modified = {2020-01-01 21:36:52 +0100}, - doi = {10.1002/qua.21182}, - file = {/Users/loos/Zotero/storage/D5F3ED8Z/4.pdf}, - issn = {00207608, 1097461X}, - journal = {Int. J. Quantum Chem.}, - language = {en}, - number = {3}, - pages = {574-585}, - shorttitle = {{{DFT}} and {{TD}}-{{DFT}} Investigation of {{IR}} and {{UV}} Spectra of Solvated Molecules}, - title = {{{DFT}} and {{TD}}-{{DFT}} Investigation of {{IR}} and {{UV}} Spectra of Solvated Molecules: {{Comparison}} of Two {{SCRF}} Continuum Models}, - volume = {107}, - year = {2007}, - Bdsk-Url-1 = {https://doi.org/10.1002/qua.21182}} - @article{Pribram-Jones_2014, author = {{Pribram-Jones}, Aurora and Yang, Zeng-hui and Trail, John R. and Burke, Kieron and Needs, Richard J. and Ullrich, Carsten A.}, date-added = {2020-01-01 21:36:51 +0100}, @@ -10327,18 +10724,6 @@ year = {2007}, Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp068409j}} -@inproceedings{Rivail_2006, - author = {Rivail, J. L. and Bouchy, A. and Loos, P. F.}, - booktitle = {Anales de La {{Asociaci\'on Qu\'imica Argentina}}}, - date-added = {2020-01-01 21:36:51 +0100}, - date-modified = {2020-01-01 21:36:52 +0100}, - file = {/Users/loos/Zotero/storage/XGMNTL9R/3.pdf}, - pages = {19--26}, - publisher = {{SciELO Argentina}}, - title = {Electronic Factors Favouring the Cis Conformation in Proline Peptidic Bonds}, - volume = {94}, - year = {2006}} - @book{Robin_1985, author = {Melvin B. Robin}, date-added = {2020-01-01 21:36:51 +0100}, @@ -12753,16 +13138,6 @@ year = {2019}, Bdsk-Url-1 = {https://doi.org/10.1063/1.5082638}} -@article{Giner_2019, - author = {E. Giner and A. Scemama and J. Toulouse and P. F. Loos}, - date-added = {2019-10-24 20:02:05 +0200}, - date-modified = {2019-10-24 20:02:10 +0200}, - journal = {J. Chem. Phys.}, - pages = {144118}, - title = {Chemically Accurate Excitation Energies With Small Basis Sets}, - volume = {151}, - year = {2019}} - @article{Lieb_1983, author = {E. H. Lieb}, date-added = {2019-10-24 20:00:53 +0200}, @@ -12934,10 +13309,10 @@ year = {2018}, Bdsk-Url-1 = {https://doi.org/10.1063/1.5054610}} -@article{Lee_2018, +@article{Lee_2018a, author = {J. Lee and M. Head-Gordon}, date-added = {2018-09-01 12:02:40 +0200}, - date-modified = {2018-09-01 12:03:38 +0200}, + date-modified = {2020-12-09 09:44:44 +0100}, doi = {10.1021/acs.jctc.8b00731}, journal = {J. Chem. Theory Comput.}, pages = {ASAP article}, @@ -13680,52 +14055,6 @@ year = {2010}, Bdsk-Url-1 = {https://dx.doi.org/10.1016/j.jinorgbio.2010.04.002}} -@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{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}, @@ -13760,23 +14089,6 @@ year = {2008}, Bdsk-Url-1 = {https://dx.doi.org/10.1021/jp806465e}} -@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_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}, @@ -13793,42 +14105,6 @@ 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{Preat_2007, - author = {Preat, Julien and Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier and Jacquemin, Denis and Perp{\`e}te, Eric A.}, - date-added = {2018-02-24 12:51:10 +0000}, - date-modified = {2018-02-24 12:51:10 +0000}, - doi = {10.1016/j.theochem.2006.12.047}, - file = {/Users/loos/Zotero/storage/4BZSHB49/7.pdf}, - issn = {01661280}, - journal = {Journal of Molecular Structure: THEOCHEM}, - language = {en}, - month = apr, - number = {1-3}, - pages = {85--91}, - shorttitle = {A {{TD}}-{{DFT}} Investigation of {{UV}} Spectra of Pyrano{\"\i}dic Dyes}, - title = {A {{TD}}-{{DFT}} Investigation of {{UV}} Spectra of Pyrano{\"\i}dic Dyes: {{A NCM}} vs {{PCM}} Comparison}, - volume = {808}, - year = {2007}, - Bdsk-Url-1 = {https://dx.doi.org/10.1016/j.theochem.2006.12.047}} - @article{Almbladh_1999, author = {Almbladh, C.-O. and Barth, U. Von and Leeuwen, R. Van}, file = {/Users/loos/Zotero/storage/7TN6GPFJ/Almbladh_1999.pdf}, diff --git a/Manuscript/sfBSE.tex b/Manuscript/sfBSE.tex index 0db0ba3..35922ff 100644 --- a/Manuscript/sfBSE.tex +++ b/Manuscript/sfBSE.tex @@ -41,23 +41,26 @@ Due to the ubiquitous influence of processes involving electronic excited states in physics, chemistry, and biology, their faithful description from first principles has been one of the grand challenges faced by theoretical chemists since the dawn of computational chemistry. Accurately predicting ground- and excited-state energies (hence excitation energies) is particularly valuable in this context, and it has concentrated most of the efforts within the community. -An armada of theoretical and computational methods have been developed to this end, each of them being plagued by its own flaws. \cite{Roos_1996,Piecuch_2002,Dreuw_2005,Krylov_2006,Sneskov_2012,Gonzales_2012,Laurent_2013,Adamo_2013,Ghosh_2018,Blase_2020,Loos_2020a,Casanova_2020} -The fact that none of these methods is successful in every chemical scenario has encouraged chemists to carry on the development of new excited-state methodologies, their main goal being to get the most accurate excitation energies (and properties) at the lowest possible computational cost in the most general context. \cite{Loos_2020a} +An armada of theoretical and computational methods have been developed to this end, each of them being plagued by its own flaws. \cite{Roos_1996,Piecuch_2002,Dreuw_2005,Krylov_2006,Sneskov_2012,Gonzales_2012,Laurent_2013,Adamo_2013,Ghosh_2018,Blase_2020,Loos_2020d,Casanova_2020} +The fact that none of these methods is successful in every chemical scenario has encouraged chemists to carry on the development of new excited-state methodologies, their main goal being to get the most accurate excitation energies (and properties) at the lowest possible computational cost in the most general context. \cite{Loos_2020d} Originally developed in the framework of nuclear physics, \cite{Salpeter_1951} and popularized in condensed-matter physics, \cite{Sham_1966,Strinati_1984,Delerue_2000} one of the new emerging method in the computational chemistry landscape is the Bethe-Salpeter equation (BSE) formalism \cite{Salpeter_1951,Strinati_1988,Albrecht_1998,Rohlfing_1998,Benedict_1998,vanderHorst_1999,Blase_2018,Blase_2020} from many-body perturbation theory (MBPT) \cite{Onida_2002,Martin_2016} which, based on an underlying $GW$ calculation to compute accurate charged excitations, \cite{Hedin_1965,Golze_2019} is able to provide accurate optical (\ie, neutral) excitations for molecular systems at a rather modest computational cost.\cite{Rohlfing_1999a,Horst_1999,Puschnig_2002,Tiago_2003,Boulanger_2014,Jacquemin_2015a,Bruneval_2015,Jacquemin_2015b,Hirose_2015,Jacquemin_2017a,Jacquemin_2017b,Rangel_2017,Krause_2017,Gui_2018,Blase_2018,Liu_2020,Blase_2020} Most of BSE implementations rely on the so-called static approximation, which approximates the dynamical (\ie, frequency-dependent) BSE kernel by its static limit. Like adiabatic time-dependent density-functional theory (TD-DFT), \cite{Runge_1984,Casida_1995,Petersilka_1996} the static BSE formalism is plagued by the lack of double (and higher) excitations, which are, for example, ubiquitous in conjugated molecules like polyenes. \cite{Maitra_2004,Cave_2004,Saha_2006,Watson_2012,Shu_2017,Barca_2018a,Barca_2018b,Loos_2019} -Indeed both adiabatic TD-DFT and static BSE can only access single excitation with respect to the reference determinant. +Indeed, both adiabatic TD-DFT and static BSE can only access (singlet and triplet) single excitations with respect to the reference determinant. One way to access double excitations is via the spin-flip formalism established by Krylov in 2001, \cite{Krylov_2001a,Krylov_2001b,Krylov_2002} with earlier attempts by Bethe, \cite{Bethe_1931} as well as Shibuya and McKoy. \cite{Shibuya_1970} -The idea behind the spin-flip formalism is rather simple: instead of starting the calculation from the singlet ground state, one can start from the lowest triplet state. -In such a way, one can access the singlet ground state and the doubly-excited state via a spin-flip deexcitation and excitation (respectively), the difference of these excitation energies providing an estimate of the double excitation where one promotes two electrons from the singlet ground state. -One obvious issue of spin-flip methods is that not all double excitations are accessible in such a way. -Moreover, spin-flip methods are usually hampered by spin-contamination. - -Nowadays, spin-flip techniques are widely available for many types of methods such as equation-of-motion coupled cluster (EOM-CC), \cite{Krylov_2001a,Levchenko_2004,Manohar_2008,Casanova_2009a,Dutta_2013} configuration interaction (CI), \cite{Krylov_2001b,Krylov_2002,Mato_2018,Casanova_2008,Casanova_2009b} TD-DFT, \cite{Shao_2003,Wang_2004,Li_2011a,Bernard_2012,Zhang_2015} algebraic-diagrammatic construction (ACD),\cite{Lefrancois_2015} and others \cite{Mayhall_2014a,Mayhall_2014b,Bell_2013,Mayhall_2014c} with successful applications in bond breaking processes, \cite{Golubeva_2007} radical chemistry, \cite{Slipchenko_2002,Wang_2005,Slipchenko_2003,Rinkevicius_2010,Ibeji_2015,Hossain_2017,Orms_2018,Luxon_2018} and the photochemistry of conical intersections \cite{Casanova_2012,Gozem_2013,Nikiforov_2014,Lefrancois_2016} to mention a few. +The idea behind spin-flip is rather simple: instead of considering the singlet ground state as reference, the reference is taken as the lowest triplet state. +In such a way, one can access the singlet ground state and the singlet doubly-excited state via a spin-flip deexcitation and excitation (respectively), the difference of these two excitation energies providing an estimate of the double excitation. We refer the interested reader to Refs.~\onlinecite{Krylov_2006,Krylov_2008,Casanova_2020} for a more detailed review of spin-flip methods. +Note that a similar idea has been exploited by the group of Weito Yang to access double excitations in the context of particle-particle random-phase approximation. \cite{Peng_2013,Yang_2013b,Yang_2014a,Peng_2014,Zhang_2016,Sutton_2018} + +One obvious issue of spin-flip methods is that not all double excitations are accessible in such a way. +Moreover, spin-flip methods are usually hampered by spin-contamination (\ie, artificial mixing with configurations of different spin multiplicities) due to spin incompleteness of the configuration interaction expansion as well as the possible spin-contamination of the reference configuration. +This issue can be alleviated by increasing the excitation order at a significant cost or by selectively complementing the spin-incomplete configuration set with the missing configurations. \cite{Sears_2003,Casanova_2008,Huix-Rotllant_2010,Li_2010,Li_2011a,Li_2011b,Zhang_2015,Lee_2018} + +Nowadays, spin-flip techniques are widely available for many types of methods such as equation-of-motion coupled cluster (EOM-CC), \cite{Krylov_2001a,Levchenko_2004,Manohar_2008,Casanova_2009a,Dutta_2013} configuration interaction (CI), \cite{Krylov_2001b,Krylov_2002,Mato_2018,Casanova_2008,Casanova_2009b} TD-DFT, \cite{Shao_2003,Wang_2004,Li_2011a,Bernard_2012,Zhang_2015} the algebraic-diagrammatic construction (ADC) scheme,\cite{Lefrancois_2015,Lefrancois_2016} and others \cite{Mayhall_2014a,Mayhall_2014b,Bell_2013,Mayhall_2014c} with successful applications in bond breaking processes, \cite{Golubeva_2007} radical chemistry, \cite{Slipchenko_2002,Wang_2005,Slipchenko_2003,Rinkevicius_2010,Ibeji_2015,Hossain_2017,Orms_2018,Luxon_2018} and the photochemistry of conical intersections \cite{Casanova_2012,Gozem_2013,Nikiforov_2014,Lefrancois_2016} to mention a few. Here we apply the spin-flip formalism to the BSE formalism in order to access, in particular, double excitations. @@ -400,7 +403,7 @@ At the BSE level, these matrix elements are, of course, also present thanks to t %================================ \subsection{Dynamical correction} %================================ -In order to go beyond the ubiquitous static approximation of BSE \cite{Strinati_1988,Rohlfing_2000,Sottile_2003,Myohanen_2008,Ma_2009a,Ma_2009b,Romaniello_2009b,Sangalli_2011,Huix-Rotllant_2011,Sakkinen_2012,Zhang_2013,Rebolini_2016,Olevano_2019,Lettmann_2019} (which is somehow similar to the adiabatic approximation of TD-DFT \cite{Casida_2005,Huix-Rotllant_2011,Casida_2016,Maitra_2004,Cave_2004,Elliott_2011,Maitra_2012}), we have recently implemented, following Strinati's seminal work \cite{Strinati_1982,Strinati_1984,Strinati_1988} (see also the work of Romaniello \textit{et al.} \cite{Romaniello_2009b} and Sangalli \textit{et al.} \cite{Sangalli_2011}), a renormalized first-order perturbative correction in order to take into consideration the dynamical nature of the screened Coulomb potential $W$. \cite{Loos_2020e,Authier_2020} +In order to go beyond the ubiquitous static approximation of BSE \cite{Strinati_1988,Rohlfing_2000,Sottile_2003,Myohanen_2008,Ma_2009a,Ma_2009b,Romaniello_2009b,Sangalli_2011,Huix-Rotllant_2011,Sakkinen_2012,Zhang_2013,Rebolini_2016,Olevano_2019,Lettmann_2019} (which is somehow similar to the adiabatic approximation of TD-DFT \cite{Casida_2005,Huix-Rotllant_2011,Casida_2016,Maitra_2004,Cave_2004,Elliott_2011,Maitra_2012}), we have recently implemented, following Strinati's seminal work \cite{Strinati_1982,Strinati_1984,Strinati_1988} (see also the work of Romaniello \textit{et al.} \cite{Romaniello_2009b} and Sangalli \textit{et al.} \cite{Sangalli_2011}), a renormalized first-order perturbative correction in order to take into consideration the dynamical nature of the screened Coulomb potential $W$. \cite{Loos_2020h,Authier_2020} This dynamical correction to the static BSE kernel (dubbed as dBSE in the following) does permit to recover additional relaxation effects coming from higher excitations. Our implementation follows closely the work of Rohlfing and co-workers \cite{Rohlfing_2000,Ma_2009a,Ma_2009b,Baumeier_2012b} in which they computed the dynamical correction in the TDA and plasmon-pole approximation. @@ -560,7 +563,7 @@ We then adopt the unrestricted formalism throughout this work. The $GW$ calculations performed to obtain the screened Coulomb operator and the quasiparticle energies are done using a (unrestricted) UHF starting point. Perturbative $GW$ (or {\GOWO}) \cite{Hybertsen_1985a,Hybertsen_1986,vanSetten_2013} quasiparticle energies are employed as starting points to compute the BSE neutral excitations. These quasiparticle energies are obtained by linearizing the frequency-dependent quasiparticle equation, and the entire set of orbitals is corrected. -Further details about our implementation of {\GOWO} can be found in Refs.~\onlinecite{Loos_2018b,Veril_2018,Loos_2020,Loos_2020e}. +Further details about our implementation of {\GOWO} can be found in Refs.~\onlinecite{Loos_2018b,Veril_2018,Loos_2020e,Loos_2020h}. %Note that, for the present (small) molecular systems, {\GOWO}@UHF and ev$GW$@UHF yield similar quasiparticle energies and fundamental gap. %Moreover, {\GOWO} allows to avoid rather laborious iterations as well as the significant additional computational effort of ev$GW$. %In the present study, the zeroth-order Hamiltonian [see Eq.~\eqref{eq:LR-PT}] is always the ``full'' BSE static Hamiltonian, \ie, without TDA.