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%% This BibTeX bibliography file was created using BibDesk.
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%% Created for Pierre-Francois Loos at 2020-05-26 17:26:29 +0200
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%% Created for Pierre-Francois Loos at 2020-06-04 20:26:27 +0200
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%% Saved with string encoding Unicode (UTF-8)
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@ -1865,10 +1865,10 @@
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Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.52.1905},
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Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.52.1905}}
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@article{Rohlfing_1999,
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@article{Rohlfing_1999b,
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Author = {Rohlfing, Michael and Louie, Steven G.},
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Date-Added = {2020-05-18 21:40:28 +0200},
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Date-Modified = {2020-05-18 21:40:28 +0200},
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Date-Modified = {2020-06-04 20:20:00 +0200},
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Doi = {10.1103/PhysRevLett.83.856},
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Issue = {4},
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Journal = {Phys. Rev. Lett.},
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@ -12151,10 +12151,10 @@
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Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRev.118.1417},
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Bdsk-Url-2 = {https://dx.doi.org/10.1103/PhysRev.118.1417}}
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@article{Ren_2012,
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@article{Ren_2012a,
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Author = {Ren, Xinguo and Rinke, Patrick and Joas, Christian and Scheffler, Matthias},
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Date-Added = {2018-03-08 21:19:25 +0000},
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Date-Modified = {2018-03-08 21:19:25 +0000},
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Date-Modified = {2020-06-04 20:21:30 +0200},
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Doi = {10.1007/s10853-012-6570-4},
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Issn = {0022-2461, 1573-4803},
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Journal = {J. Mater. Sci.},
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@ -14547,128 +14547,120 @@
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Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.124.107401}}
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@article{Prandini_2019,
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Author = { Prandini, Gianluca and Rignanese, Gian-Marco and Marzari, Nicola},
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Journal = { npj Comput. Mater. },
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Issue ={ 5 },
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Pages ={ 129 },
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Year = { 2019 },
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Title = { Photorealistic Modelling of Metals from First Principles },
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Url = { https://doi.org/10.1038/s41524-019-0266-0 }
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}
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Author = {Prandini, Gianluca and Rignanese, Gian-Marco and Marzari, Nicola},
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Issue = {5},
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Journal = {npj Comput. Mater.},
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Pages = {129},
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Title = {Photorealistic Modelling of Metals from First Principles},
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Url = {https://doi.org/10.1038/s41524-019-0266-0},
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Year = {2019},
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Bdsk-Url-1 = {https://doi.org/10.1038/s41524-019-0266-0}}
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@article{Improta_2016,
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author = {Improta, Roberto and Santoro, Fabrizio and Blancafort, Lluís},
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title = {Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases},
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journal = { Chem. Rev. },
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volume = {116},
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number = {6},
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pages = {3540-3593},
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year = {2016},
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doi = {10.1021/acs.chemrev.5b00444},
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note ={PMID: 26928320},
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URL = { https://doi.org/10.1021/acs.chemrev.5b00444},
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eprint = { https://doi.org/10.1021/acs.chemrev.5b00444}
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}
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Author = {Improta, Roberto and Santoro, Fabrizio and Blancafort, Llu{\'\i}s},
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Doi = {10.1021/acs.chemrev.5b00444},
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Eprint = {https://doi.org/10.1021/acs.chemrev.5b00444},
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Journal = {Chem. Rev.},
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Note = {PMID: 26928320},
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Number = {6},
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Pages = {3540-3593},
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Title = {Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases},
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Url = {https://doi.org/10.1021/acs.chemrev.5b00444},
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Volume = {116},
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Year = {2016},
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Bdsk-Url-1 = {https://doi.org/10.1021/acs.chemrev.5b00444}}
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@Article{Kippelen_2009,
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author ="Kippelen, Bernard and Brédas, Jean-Luc",
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title ="Organic photovoltaics",
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journal ="Energy Environ. Sci.",
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year ="2009",
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volume ="2",
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issue ="3",
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pages ="251-261",
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publisher ="The Royal Society of Chemistry",
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doi ="10.1039/B812502N",
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url ="http://dx.doi.org/10.1039/B812502N",
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abstract ="Organic photovoltaics{,} the technology to convert sun light into electricity by employing thin films of organic semiconductors{,} has been the subject of active research over the past 20 years and has received increased interest in recent years by the industrial sector. This technology has the potential to spawn a new generation of low-cost{,} solar-powered products with thin and flexible form factors. Here{,} we introduce the energy and environmental science community to the basic concepts of organic photovoltaics and discuss some recent science and engineering results and future challenges."}
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@article{Kippelen_2009,
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Abstract = {Organic photovoltaics{,} the technology to convert sun light into electricity by employing thin films of organic semiconductors{,} has been the subject of active research over the past 20 years and has received increased interest in recent years by the industrial sector. This technology has the potential to spawn a new generation of low-cost{,} solar-powered products with thin and flexible form factors. Here{,} we introduce the energy and environmental science community to the basic concepts of organic photovoltaics and discuss some recent science and engineering results and future challenges.},
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Author = {Kippelen, Bernard and Br{\'e}das, Jean-Luc},
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Doi = {10.1039/B812502N},
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Issue = {3},
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Journal = {Energy Environ. Sci.},
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Pages = {251-261},
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Publisher = {The Royal Society of Chemistry},
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Title = {Organic photovoltaics},
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Url = {http://dx.doi.org/10.1039/B812502N},
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Volume = {2},
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Year = {2009},
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Bdsk-Url-1 = {http://dx.doi.org/10.1039/B812502N}}
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@article{Rohlfing_1999,
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title = {Optical Excitations in Conjugated Polymers},
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author = {Rohlfing, Michael and Louie, Steven G.},
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journal = {Phys. Rev. Lett.},
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volume = {82},
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issue = {9},
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pages = {1959--1962},
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numpages = {0},
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year = {1999},
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month = {Mar},
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publisher = {American Physical Society},
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doi = {10.1103/PhysRevLett.82.1959},
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url = {https://link.aps.org/doi/10.1103/PhysRevLett.82.1959}
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}
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@article{Rohlfing_1999a,
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Author = {Rohlfing, Michael and Louie, Steven G.},
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Date-Modified = {2020-06-04 20:20:45 +0200},
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Doi = {10.1103/PhysRevLett.82.1959},
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Issue = {9},
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Journal = {Phys. Rev. Lett.},
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Month = {Mar},
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Numpages = {0},
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Pages = {1959--1962},
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Publisher = {American Physical Society},
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Title = {Optical Excitations in Conjugated Polymers},
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Url = {https://link.aps.org/doi/10.1103/PhysRevLett.82.1959},
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Volume = {82},
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Year = {1999},
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Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.82.1959},
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Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.82.1959}}
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@article{Horst_1999,
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title = {Ab Initio Calculation of the Electronic and Optical Excitations in Polythiophene: Effects of Intra- and Interchain Screening},
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author = {van der Horst, J.-W. and Bobbert, P. A. and Michels, M. A. J. and Brocks, G. and Kelly, P. J.},
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journal = {Phys. Rev. Lett.},
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volume = {83},
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issue = {21},
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pages = {4413--4416},
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numpages = {0},
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year = {1999},
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month = {Nov},
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publisher = {American Physical Society},
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doi = {10.1103/PhysRevLett.83.4413},
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url = {https://link.aps.org/doi/10.1103/PhysRevLett.83.4413}
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}
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Author = {van der Horst, J.-W. and Bobbert, P. A. and Michels, M. A. J. and Brocks, G. and Kelly, P. J.},
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Doi = {10.1103/PhysRevLett.83.4413},
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Issue = {21},
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Journal = {Phys. Rev. Lett.},
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Month = {Nov},
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Numpages = {0},
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Pages = {4413--4416},
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Publisher = {American Physical Society},
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Title = {Ab Initio Calculation of the Electronic and Optical Excitations in Polythiophene: Effects of Intra- and Interchain Screening},
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Url = {https://link.aps.org/doi/10.1103/PhysRevLett.83.4413},
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Volume = {83},
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Year = {1999},
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Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.83.4413},
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Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.83.4413}}
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@article{Puschnig_2002,
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title = {Suppression of Electron-Hole Correlations in 3D Polymer Materials},
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author = {Puschnig, Peter and Ambrosch-Draxl, Claudia},
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journal = {Phys. Rev. Lett.},
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volume = {89},
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issue = {5},
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pages = {056405},
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numpages = {4},
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year = {2002},
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month = {Jul},
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publisher = {American Physical Society},
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doi = {10.1103/PhysRevLett.89.056405},
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url = {https://link.aps.org/doi/10.1103/PhysRevLett.89.056405}
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}
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Author = {Puschnig, Peter and Ambrosch-Draxl, Claudia},
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Doi = {10.1103/PhysRevLett.89.056405},
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Issue = {5},
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Journal = {Phys. Rev. Lett.},
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Month = {Jul},
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Numpages = {4},
|
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Pages = {056405},
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Publisher = {American Physical Society},
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Title = {Suppression of Electron-Hole Correlations in 3D Polymer Materials},
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Url = {https://link.aps.org/doi/10.1103/PhysRevLett.89.056405},
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Volume = {89},
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Year = {2002},
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Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.89.056405},
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Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.89.056405}}
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@article{Sai_2008,
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title = {Optical Spectra and Exchange-Correlation Effects in Molecular Crystals},
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author = {Sai, Na and Tiago, Murilo L. and Chelikowsky, James R. and Reboredo, Fernando A.},
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journal = {Phys. Rev. B},
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volume = {77},
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issue = {16},
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pages = {161306},
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numpages = {4},
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year = {2008},
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month = {Apr},
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publisher = {American Physical Society},
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doi = {10.1103/PhysRevB.77.161306},
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url = {https://link.aps.org/doi/10.1103/PhysRevB.77.161306}
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}
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Author = {Sai, Na and Tiago, Murilo L. and Chelikowsky, James R. and Reboredo, Fernando A.},
|
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Doi = {10.1103/PhysRevB.77.161306},
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Issue = {16},
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Journal = {Phys. Rev. B},
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Month = {Apr},
|
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Numpages = {4},
|
||||
Pages = {161306},
|
||||
Publisher = {American Physical Society},
|
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Title = {Optical Spectra and Exchange-Correlation Effects in Molecular Crystals},
|
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Url = {https://link.aps.org/doi/10.1103/PhysRevB.77.161306},
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Volume = {77},
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Year = {2008},
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Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.77.161306},
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Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.77.161306}}
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@article{Tiago_2003,
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title = {Ab initio calculation of the electronic and optical properties of solid pentacene},
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author = {Tiago, Murilo L. and Northrup, John E. and Louie, Steven G.},
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journal = {Phys. Rev. B},
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volume = {67},
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issue = {11},
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pages = {115212},
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numpages = {6},
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year = {2003},
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month = {Mar},
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publisher = {American Physical Society},
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doi = {10.1103/PhysRevB.67.115212},
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url = {https://link.aps.org/doi/10.1103/PhysRevB.67.115212}
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}
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@article{Ren_2012,
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doi = {10.1088/1367-2630/14/5/053020},
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url = {https://doi.org/10.1088%2F1367-2630%2F14%2F5%2F053020},
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year = 2012,
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month = {may},
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publisher = {{IOP} Publishing},
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volume = {14},
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number = {5},
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pages = {053020},
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author = {Xinguo Ren and Patrick Rinke and Volker Blum and Jürgen Wieferink and Alexandre Tkatchenko and Andrea Sanfilippo and Karsten Reuter and Matthias Scheffler},
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title = {Resolution-of-identity Approach to Hartree{\textendash}Fock, hybrid density functionals, {RPA}, {MP}2 and {GW} with numeric atom-centered orbital basis functions},
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journal = {New J. Phys.},
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abstract = {}
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}
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@article{Ren_2012b,
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Author = {Xinguo Ren and Patrick Rinke and Volker Blum and J{\"u}rgen Wieferink and Alexandre Tkatchenko and Andrea Sanfilippo and Karsten Reuter and Matthias Scheffler},
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Date-Modified = {2020-06-04 20:21:26 +0200},
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Doi = {10.1088/1367-2630/14/5/053020},
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Journal = {New J. Phys.},
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Month = {may},
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Number = {5},
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Pages = {053020},
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Publisher = {{IOP} Publishing},
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Title = {Resolution-of-identity Approach to Hartree{\textendash}Fock, hybrid density functionals, {RPA}, {MP}2 and {GW} with numeric atom-centered orbital basis functions},
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Url = {https://doi.org/10.1088%2F1367-2630%2F14%2F5%2F053020},
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Volume = {14},
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Year = 2012,
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Bdsk-Url-1 = {https://doi.org/10.1088%2F1367-2630%2F14%2F5%2F053020},
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Bdsk-Url-2 = {https://doi.org/10.1088/1367-2630/14/5/053020}}
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@ -202,8 +202,8 @@
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\begin{abstract}
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The many-body Green's function Bethe-Salpeter equation (BSE) formalism is steadily asserting itself as a new efficient and accurate tool in the armada of computational methods available to chemists in order to predict neutral electronic excitations in molecular systems.
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In particular, the combination of the so-called $GW$ approximation of many-body perturbation theory, giving access to reliable charged excitations and quasiparticle energies, and the Bethe-Salpeter formalism, able to catch excitonic effects, has shown to provide accurate excitation energies in many chemical scenarios with a typical error of $0.1$--$0.3$ eV.
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With a similar computational cost than time-dependent density-functional theory (TD-DFT), the BSE formalism is then able to provide an accuracy on par with the most accurate global \xavier{and range-separated} hybrid functionals without the unsettling choice of the exchange-correlation functional, \xavier{resolving further know issues (e.g. charge-transfer excitations) and offering a well-defined path to dynamical kernels.}
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In this \textit{Perspective} article, we provide a historical overview of the Bethe-Salpeter formalism, with a particular focus on its condensed-matter roots.
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With a similar computational cost as time-dependent density-functional theory (TD-DFT), the BSE formalism is then able to provide an accuracy on par with the most accurate global and range-separated hybrid functionals without the unsettling choice of the exchange-correlation functional, resolving further known issues (\textit{e.g.}, charge-transfer excitations) and offering a well-defined path to dynamical kernels.
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In this \textit{Perspective} article, we provide a historical overview of the BSE formalism, with a particular focus on its condensed-matter roots.
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We also propose a critical review of its strengths and weaknesses for different chemical situations.
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Future directions of developments and improvements are also discussed.
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\end{abstract}
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@ -462,10 +462,10 @@ This defines the standard (static) BSE@$GW$ scheme that we discuss in this \text
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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Originally developed in the framework of nuclear physics, \cite{Salpeter_1951} the BSE formalism has emerged in condensed-matter physics around the 1960's at the semi-empirical tight-binding level with the study of the optical properties of simple semiconductors. \cite{Sham_1966,Strinati_1984,Delerue_2000}
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Three decades later, the first \textit{ab initio} implementations, starting with small clusters \cite{Onida_1995,Rohlfing_1998} extended semiconductors and wide-gap insulators, \cite{Albrecht_1997,Benedict_1998,Rohlfing_1999} paved the way to the popularization in the solid-state physics community of the BSE formalism.
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Three decades later, the first \textit{ab initio} implementations, starting with small clusters \cite{Onida_1995,Rohlfing_1998} extended semiconductors and wide-gap insulators, \cite{Albrecht_1997,Benedict_1998,Rohlfing_1999b} paved the way to the popularization in the solid-state physics community of the BSE formalism.
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Following early applications to periodic polymers and molecules, \cite{Rohlfing_1999,Horst_1999,Puschnig_2002,Tiago_2003} BSE gained much momentum in the quantum chemistry community with, in particular, several benchmarks \cite{Korbel_2014,Jacquemin_2015a,Bruneval_2015,Jacquemin_2015b,Hirose_2015,Jacquemin_2017,Krause_2017,Gui_2018} on large molecular systems performed with the very same parameters (geometries, basis sets, etc) than the available higher-level reference calculations, \cite{Schreiber_2008} such as CC3. \cite{Christiansen_1995}
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Such comparisons were grounded in the development of codes replacing the plane-wave paradigm of solid-state physics by well-documented correlation-consistent Gaussian basis sets, \cite{Dunning_1989} together with adequate auxiliary bases when resolution-of-the-identity (RI) techniques were used. \cite{Ren_2012]}
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Following early applications to periodic polymers and molecules, \cite{Rohlfing_1999a,Horst_1999,Puschnig_2002,Tiago_2003} BSE gained much momentum in the quantum chemistry community with, in particular, several benchmarks \cite{Korbel_2014,Jacquemin_2015a,Bruneval_2015,Jacquemin_2015b,Hirose_2015,Jacquemin_2017,Krause_2017,Gui_2018} on large molecular systems performed with the very same parameters (geometries, basis sets, etc) than the available higher-level reference calculations, \cite{Schreiber_2008} such as CC3. \cite{Christiansen_1995}
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Such comparisons were grounded in the development of codes replacing the plane-wave paradigm of solid-state physics by well-documented correlation-consistent Gaussian basis sets, \cite{Dunning_1989} together with adequate auxiliary bases when resolution-of-the-identity (RI) techniques were used. \cite{Ren_2012b}
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An important conclusion drawn from these calculations was that the quality of the BSE excitation energies is strongly correlated to the deviation of the preceding $GW$ HOMO-LUMO gap
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\begin{equation}
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@ -611,7 +611,7 @@ In this seminal work devoted to small molecules (\ce{CO} and \ce{NH3}), only the
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In contrast to TD-DFT which relies on KS-DFT as its ground-state analog, the ground-state BSE energy is not a well-defined quantity, and no clear consensus has been found regarding its formal definition.
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Consequently, the BSE ground-state formalism remains in its infancy with very few available studies for atomic and molecular systems. \cite{Olsen_2014,Holzer_2018,Li_2019,Li_2020,Loos_2020}
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A promising route, which closely follows RPA-type formalisms, \cite{Furche_2008,Toulouse_2009,Toulouse_2010,Angyan_2011,Ren_2012} is to calculated the ground-state BSE energy within the adiabatic-connection fluctuation-dissipation theorem (ACFDT) framework. \cite{Furche_2005,Olsen_2014,Maggio_2016,Holzer_2018,Loos_2020}
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A promising route, which closely follows RPA-type formalisms, \cite{Furche_2008,Toulouse_2009,Toulouse_2010,Angyan_2011,Ren_2012a} is to calculated the ground-state BSE energy within the adiabatic-connection fluctuation-dissipation theorem (ACFDT) framework. \cite{Furche_2005,Olsen_2014,Maggio_2016,Holzer_2018,Loos_2020}
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Thanks to comparisons with both similar and state-of-art computational approaches, it was recently shown that the ACFDT@BSE@$GW$ approach yields extremely accurate PES around equilibrium, and can even compete with high-order coupled cluster methods in terms of absolute ground-state energies and equilibrium distances. \cite{Loos_2020}
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Their accuracy near the dissociation limit remains an open question. \cite{Caruso_2013,Olsen_2014,Colonna_2014,Hellgren_2015,Holzer_2018}
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Indeed, in the largest available benchmark study \cite{Holzer_2018} encompassing the total energies of the atoms \ce{H}--\ce{Ne}, the atomization energies of the 26 small molecules forming the HEAT test set, and the bond lengths and harmonic vibrational frequencies of $3d$ transition-metal monoxides, the BSE correlation energy, as evaluated within the ACFDT framework, \cite{Furche_2005} was mostly discarded from the set of tested techniques due to instabilities (negative frequency modes in the BSE polarization propagator) and replaced by an approximate (RPAsX) approach where the screened-Coulomb potential matrix elements was removed from the resonant electron-hole contribution. \cite{Maggio_2016,Holzer_2018}
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$$
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\begin{pmatrix}
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R & C \\
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-C^* & R^{*}
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-C^* & -R^{*}
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\end{pmatrix}
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\begin{pmatrix}
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X_m \\
|
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|
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Reference in New Issue
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