1057 lines
33 KiB
BibTeX
1057 lines
33 KiB
BibTeX
%% biblio JPCL perspective
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%% Historical GW
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@article{Hedin_1965,
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||
Author = {Hedin, Lars},
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||
Doi = {10.1103/PhysRev.139.A796},
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||
Issue = {3A},
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||
Journal = {Phys. Rev.},
|
||
Month = {Aug},
|
||
Numpages = {0},
|
||
Pages = {A796--A823},
|
||
Publisher = {American Physical Society},
|
||
Title = {New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem},
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||
Url = {http://link.aps.org/doi/10.1103/PhysRev.139.A796},
|
||
Volume = {139},
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||
Year = {1965},
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||
Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRev.139.A796},
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||
Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRev.139.A796}}
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||
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||
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||
@book{Farid_1999,
|
||
title = " Electron Correlation in the Solid State - Chapter 3",
|
||
author = "Behnam Farid",
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||
publisher = "Imperial College Press, London",
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||
editor="N.H. March",
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||
year = "1999"
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||
}
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@article{Strinati_1980,
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||
Author = {Strinati, G. and Mattausch, H. J. and Hanke, W.},
|
||
Doi = {10.1103/PhysRevLett.45.290},
|
||
Issue = {4},
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||
Journal = {Phys. Rev. Lett.},
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||
Month = {Jul},
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||
Numpages = {0},
|
||
Pages = {290--294},
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||
Publisher = {American Physical Society},
|
||
Title = {Dynamical Correlation Effects on the Quasiparticle Bloch States of a Covalent Crystal},
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||
Url = {http://link.aps.org/doi/10.1103/PhysRevLett.45.290},
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||
Volume = {45},
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||
Year = {1980},
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||
Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.45.290},
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||
Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.45.290}}
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||
@article{Hybetsen_1986,
|
||
Author = {Hybertsen, Mark S. and Louie, Steven G.},
|
||
Doi = {10.1103/PhysRevB.34.5390},
|
||
Issue = {8},
|
||
Journal = {Phys. Rev. B},
|
||
Month = {Oct},
|
||
Numpages = {0},
|
||
Pages = {5390--5413},
|
||
Publisher = {American Physical Society},
|
||
Title = {Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies},
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||
Url = {http://link.aps.org/doi/10.1103/PhysRevB.34.5390},
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||
Volume = {34},
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||
Year = {1986},
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||
Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.34.5390},
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Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.34.5390}}
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@article{Godby_1988,
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||
Author = {Godby, R. W. and Schl\"uter, M. and Sham, L. J.},
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Doi = {10.1103/PhysRevB.37.10159},
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||
Issue = {17},
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||
Journal = {Phys. Rev. B},
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||
Month = {Jun},
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||
Numpages = {0},
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Pages = {10159--10175},
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||
Publisher = {American Physical Society},
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||
Title = {Self-energy operators and exchange-correlation potentials in semiconductors},
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||
Url = {http://link.aps.org/doi/10.1103/PhysRevB.37.10159},
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Volume = {37},
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||
Year = {1988},
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||
Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.37.10159},
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Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.37.10159}}
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@article{Linden_1988,
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||
Author = {von der Linden, Wolfgang and Horsch, Peter},
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Doi = {10.1103/PhysRevB.37.8351},
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||
Issue = {14},
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||
Journal = {Phys. Rev. B},
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||
Month = {May},
|
||
Numpages = {0},
|
||
Pages = {8351--8362},
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||
Publisher = {American Physical Society},
|
||
Title = {Precise quasiparticle energies and Hartree-Fock bands of semiconductors and insulators},
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||
Url = {https://link.aps.org/doi/10.1103/PhysRevB.37.8351},
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||
Volume = {37},
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||
Year = {1988},
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||
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.37.8351},
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||
Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.37.8351}}
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%%% Reviews
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@article{Ary98,
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||
doi = {10.1088/0034-4885/61/3/002},
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url = {https://doi.org/10.1088%2F0034-4885%2F61%2F3%2F002},
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||
year = 1998,
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||
month = {mar},
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||
publisher = {{IOP} Publishing},
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||
volume = {61},
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||
number = {3},
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||
pages = {237--312},
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||
author = {F Aryasetiawan and O Gunnarsson},
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||
title = {{The GW method}},
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||
journal = {Rep. Prog. Phys.}
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||
}
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@article{Onida_02,
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||
title = {Electronic excitations: density-functional versus many-body Green's-function approaches},
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||
author = {Onida, Giovanni and Reining, Lucia and Rubio, Angel},
|
||
journal = {Rev. Mod. Phys.},
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||
volume = {74},
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||
issue = {2},
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||
pages = {601--659},
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||
numpages = {0},
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||
year = {2002},
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||
month = {Jun},
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||
publisher = {American Physical Society},
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||
doi = {10.1103/RevModPhys.74.601},
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||
url = {https://link.aps.org/doi/10.1103/RevModPhys.74.601}
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||
}
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@book{ReiningBook,
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||
title={Interacting Electrons: Theory and Computational Approaches},
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||
author={ Martin, R.M. and Reining, L. and Ceperley, D.M. },
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isbn={ 0521871506 },
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series={ },
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url={ },
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year={2016 },
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publisher={ Cambridge University Press }
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}
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@ARTICLE{Golze_2019rev,
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AUTHOR={Golze, Dorothea and Dvorak, Marc and Rinke, Patrick},
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TITLE={The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy},
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JOURNAL={ Front. Chem.},
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VOLUME={7},
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PAGES={377},
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YEAR={2019},
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||
URL={https://www.frontiersin.org/article/10.3389/fchem.2019.00377},
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DOI={10.3389/fchem.2019.00377},
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||
ISSN={2296-2646}
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}
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%%% BSE Historical
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@article{Salpeter_1951,
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title = {A Relativistic Equation for Bound-State Problems},
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||
author = {Salpeter, E. E. and Bethe, H. A.},
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||
journal = {Phys. Rev.},
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||
volume = {84},
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issue = {6},
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||
pages = {1232--1242},
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||
numpages = {0},
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||
year = {1951},
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||
month = {Dec},
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publisher = {American Physical Society},
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||
doi = {10.1103/PhysRev.84.1232},
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url = {https://link.aps.org/doi/10.1103/PhysRev.84.1232}
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||
}
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@article{Sham_1966,
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||
title = {Many-Particle Derivation of the Effective-Mass Equation for the Wannier Exciton},
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||
author = {Sham, L. J. and Rice, T. M.},
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||
journal = {Phys. Rev.},
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volume = {144},
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||
issue = {2},
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||
pages = {708--714},
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||
numpages = {0},
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||
year = {1966},
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||
month = {Apr},
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||
publisher = {American Physical Society},
|
||
doi = {10.1103/PhysRev.144.708},
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||
url = {https://link.aps.org/doi/10.1103/PhysRev.144.708}
|
||
}
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@article{Strinati_1984,
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||
title = {Effects of dynamical screening on resonances at inner-shell thresholds in semiconductors},
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||
author = {Strinati, G.},
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||
journal = {Phys. Rev. B},
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||
volume = {29},
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||
issue = {10},
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||
pages = {5718--5726},
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||
numpages = {0},
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||
year = {1984},
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||
month = {May},
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||
publisher = {American Physical Society},
|
||
doi = {10.1103/PhysRevB.29.5718},
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||
url = {https://link.aps.org/doi/10.1103/PhysRevB.29.5718}
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||
}
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@article{Onida_1995,
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||
title = {Ab Initio Calculations of the Quasiparticle and Absorption Spectra of Clusters: The Sodium Tetramer},
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||
author = {Onida, Giovanni and Reining, Lucia and Godby, R. W. and Del Sole, R. and Andreoni, Wanda},
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||
journal = {Phys. Rev. Lett.},
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||
volume = {75},
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||
issue = {5},
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||
pages = {818--821},
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||
numpages = {0},
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||
year = {1995},
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||
month = {Jul},
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||
publisher = {American Physical Society},
|
||
doi = {10.1103/PhysRevLett.75.818},
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||
url = {https://link.aps.org/doi/10.1103/PhysRevLett.75.818}
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||
}
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@article{Albrecht_1997,
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||
title = {Ab initio calculation of the quasiparticle spectrum and excitonic effects in ${\mathrm{Li}}_{2}$O},
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||
author = {Albrecht, Stefan and Onida, Giovanni and Reining, Lucia},
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||
journal = {Phys. Rev. B},
|
||
volume = {55},
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||
issue = {16},
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||
pages = {10278--10281},
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||
numpages = {0},
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||
year = {1997},
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||
month = {Apr},
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||
publisher = {American Physical Society},
|
||
doi = {10.1103/PhysRevB.55.10278},
|
||
url = {https://link.aps.org/doi/10.1103/PhysRevB.55.10278}
|
||
}
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||
|
||
@article{Rohlfing_1998,
|
||
title = {Excitonic Effects and the Optical Absorption Spectrum of Hydrogenated Si Clusters},
|
||
author = {Rohlfing, Michael and Louie, Steven G.},
|
||
journal = {Phys. Rev. Lett.},
|
||
volume = {80},
|
||
issue = {15},
|
||
pages = {3320--3323},
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||
numpages = {0},
|
||
year = {1998},
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||
month = {Apr},
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||
publisher = {American Physical Society},
|
||
doi = {10.1103/PhysRevLett.80.3320},
|
||
url = {https://link.aps.org/doi/10.1103/PhysRevLett.80.3320}
|
||
}
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||
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@article{Benedict_1998,
|
||
title = {Optical Absorption of Insulators and the Electron-Hole Interaction: An Ab Initio Calculation},
|
||
author = {Benedict, Lorin X. and Shirley, Eric L. and Bohn, Robert B.},
|
||
journal = {Phys. Rev. Lett.},
|
||
volume = {80},
|
||
issue = {20},
|
||
pages = {4514--4517},
|
||
numpages = {0},
|
||
year = {1998},
|
||
month = {May},
|
||
publisher = {American Physical Society},
|
||
doi = {10.1103/PhysRevLett.80.4514},
|
||
url = {https://link.aps.org/doi/10.1103/PhysRevLett.80.4514}
|
||
}
|
||
|
||
@article{Rohlfing_1999,
|
||
title = {Excitons and Optical Spectrum of the $\mathrm{Si}(111)\ensuremath{-}(2\ifmmode\times\else\texttimes\fi{}1)$ Surface},
|
||
author = {Rohlfing, Michael and Louie, Steven G.},
|
||
journal = {Phys. Rev. Lett.},
|
||
volume = {83},
|
||
issue = {4},
|
||
pages = {856--859},
|
||
numpages = {0},
|
||
year = {1999},
|
||
month = {Jul},
|
||
publisher = {American Physical Society},
|
||
doi = {10.1103/PhysRevLett.83.856},
|
||
url = {https://link.aps.org/doi/10.1103/PhysRevLett.83.856}
|
||
}
|
||
|
||
@article{Rohlfing_2000,
|
||
title = {Electron-hole excitations and optical spectra from first principles},
|
||
author = {Rohlfing, Michael and Louie, Steven G.},
|
||
journal = {Phys. Rev. B},
|
||
volume = {62},
|
||
issue = {8},
|
||
pages = {4927--4944},
|
||
numpages = {0},
|
||
year = {2000},
|
||
month = {Aug},
|
||
publisher = {American Physical Society},
|
||
doi = {10.1103/PhysRevB.62.4927},
|
||
url = {https://link.aps.org/doi/10.1103/PhysRevB.62.4927}
|
||
}
|
||
|
||
@article{Delerue_2000,
|
||
title = {Excitonic and Quasiparticle Gaps in Si Nanocrystals},
|
||
author = {Delerue, C. and Lannoo, M. and Allan, G.},
|
||
journal = {Phys. Rev. Lett.},
|
||
volume = {84},
|
||
issue = {11},
|
||
pages = {2457--2460},
|
||
numpages = {0},
|
||
year = {2000},
|
||
month = {Mar},
|
||
publisher = {American Physical Society},
|
||
doi = {10.1103/PhysRevLett.84.2457},
|
||
url = {https://link.aps.org/doi/10.1103/PhysRevLett.84.2457}
|
||
}
|
||
|
||
%%% Chemistry oriented Reviews
|
||
|
||
@article{Ren_2012,
|
||
doi = {10.1088/1367-2630/14/5/053020},
|
||
url = {https://doi.org/10.1088%2F1367-2630%2F14%2F5%2F053020},
|
||
year = 2012,
|
||
month = {may},
|
||
publisher = {{IOP} Publishing},
|
||
volume = {14},
|
||
number = {5},
|
||
pages = {053020},
|
||
author = {Xinguo Ren and Patrick Rinke and Volker Blum and Jürgen Wieferink and Alexandre Tkatchenko and Andrea Sanfilippo and Karsten Reuter and Matthias Scheffler},
|
||
title = {Resolution-of-identity approach to Hartree{\textendash}Fock, hybrid density functionals, {RPA}, {MP}2 {andGWwith} numeric atom-centered orbital basis functions},
|
||
journal = { New J. Phys. },
|
||
}
|
||
|
||
@Article{Ping_2013,
|
||
author ="Ping, Yuan and Rocca, Dario and Galli, Giulia",
|
||
title ="Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory",
|
||
journal ="Chem. Soc. Rev.",
|
||
year ="2013",
|
||
volume ="42",
|
||
issue ="6",
|
||
pages ="2437-2469",
|
||
publisher ="The Royal Society of Chemistry",
|
||
doi ="10.1039/C3CS00007A",
|
||
url ="http://dx.doi.org/10.1039/C3CS00007A",
|
||
abstract ="We describe state of the art methods for the calculation of electronic excitations in solids and molecules{,} based on many body perturbation theory{,} and we discuss some applications of these methods to the study of band edges and absorption processes in representative materials used as photoelectrodes for water splitting."}
|
||
|
||
@article{Leng_2016,
|
||
author = {Leng, Xia and Jin, Fan and Wei, Min and Ma, Yuchen},
|
||
title = {GW method and Bethe–Salpeter equation for calculating electronic excitations},
|
||
journal = {WIREs Computational Molecular Science},
|
||
volume = {6},
|
||
number = {5},
|
||
pages = {532-550},
|
||
doi = {10.1002/wcms.1265},
|
||
url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.1265},
|
||
eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.1265},
|
||
year = {2016}
|
||
}
|
||
|
||
|
||
|
||
@Article{Blase_2018,
|
||
author ="Blase, Xavier and Duchemin, Ivan and Jacquemin, Denis",
|
||
title ="The Bethe–Salpeter equation in chemistry: relations with TD-DFT{,} applications and challenges",
|
||
journal ="Chem. Soc. Rev.",
|
||
year ="2018",
|
||
volume ="47",
|
||
issue ="3",
|
||
pages ="1022-1043",
|
||
publisher ="The Royal Society of Chemistry",
|
||
doi ="10.1039/C7CS00049A",
|
||
url ="http://dx.doi.org/10.1039/C7CS00049A",
|
||
}
|
||
|
||
|
||
%%% GW benchmarks
|
||
|
||
@article{Korbel_2014,
|
||
author = {K{\"o}rbel, Sabine and Boulanger, Paul and Duchemin, Ivan and Blase, Xavier and Marques, Miguel A. L. and Botti, Silvana},
|
||
title = {Benchmark Many-Body GW and Bethe–Salpeter Calculations for Small Transition Metal Molecules},
|
||
journal = {J. Chem.Theory Comput. },
|
||
volume = {10},
|
||
number = {9},
|
||
pages = {3934-3943},
|
||
year = {2014},
|
||
doi = {10.1021/ct5003658},
|
||
note ={PMID: 26588537},
|
||
URL = { https://doi.org/10.1021/ct5003658},
|
||
eprint = { https://doi.org/10.1021/ct5003658
|
||
}
|
||
|
||
%%% BSE benchmarks
|
||
|
||
@article{Jacquemin_2015a,
|
||
author = {Jacquemin, Denis and Duchemin, Ivan and Blase, Xavier},
|
||
title = {Benchmarking the Bethe–Salpeter Formalism on a Standard Organic Molecular Set},
|
||
journal = {J. Chem.Theory Comput. },
|
||
volume = {11},
|
||
number = {7},
|
||
pages = {3290-3304},
|
||
year = {2015},
|
||
doi = {10.1021/acs.jctc.5b00304},
|
||
note ={PMID: 26207104},
|
||
URL = { https://doi.org/10.1021/acs.jctc.5b00304},
|
||
eprint = { https://doi.org/10.1021/acs.jctc.5b00304}
|
||
}
|
||
|
||
|
||
@article{Bruneval_2015,
|
||
author = {Bruneval,Fabien and Hamed,Samia M. and Neaton,Jeffrey B. },
|
||
title = {A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules},
|
||
journal = { J. Chem. Phys. },
|
||
volume = {142},
|
||
number = {24},
|
||
pages = {244101},
|
||
year = {2015},
|
||
doi = {10.1063/1.4922489},
|
||
URL = { https://doi.org/10.1063/1.4922489},
|
||
eprint = { https://doi.org/10.1063/1.4922489}
|
||
}
|
||
|
||
|
||
@article{Jacquemin_2015b,
|
||
author = {Jacquemin, Denis and Duchemin, Ivan and Blase, Xavier},
|
||
title = {0–0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life Compounds},
|
||
journal = {J. Chem. Theory Comput.},
|
||
volume = {11},
|
||
number = {11},
|
||
pages = {5340-5359},
|
||
year = {2015},
|
||
doi = {10.1021/acs.jctc.5b00619},
|
||
note ={PMID: 26574326},
|
||
URL = { https://doi.org/10.1021/acs.jctc.5b00619},
|
||
eprint = { https://doi.org/10.1021/acs.jctc.5b00619}
|
||
}
|
||
|
||
@article{Hirose_2015,
|
||
title = {All-electron $GW$+Bethe-Salpeter calculations on small molecules},
|
||
author = {Hirose, Daichi and Noguchi, Yoshifumi and Sugino, Osamu},
|
||
journal = {Phys. Rev. B},
|
||
volume = {91},
|
||
issue = {20},
|
||
pages = {205111},
|
||
numpages = {8},
|
||
year = {2015},
|
||
month = {May},
|
||
publisher = {American Physical Society},
|
||
doi = {10.1103/PhysRevB.91.205111},
|
||
url = {https://link.aps.org/doi/10.1103/PhysRevB.91.205111}
|
||
}
|
||
|
||
@article{Jacquemin_2017,
|
||
author = {Jacquemin, Denis and Duchemin, Ivan and Blase, Xavier},
|
||
title = {Is the Bethe–Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD},
|
||
journal = {J. Phys. Chem. Lett. },
|
||
volume = {8},
|
||
number = {7},
|
||
pages = {1524-1529},
|
||
year = {2017},
|
||
doi = {10.1021/acs.jpclett.7b00381},
|
||
note ={PMID: 28301726},
|
||
URL = { https://doi.org/10.1021/acs.jpclett.7b00381},
|
||
eprint = { https://doi.org/10.1021/acs.jpclett.7b00381}
|
||
}
|
||
|
||
@article{Azarias_2017,
|
||
author = {Azarias, Cloé and Habert, Chlo\'{e} and Budz\'{a}k, \check{S}imon and Blase, Xavier and Duchemin, Ivan and Jacquemin, Denis},
|
||
title = {Calculations of n→π* Transition Energies: Comparisons Between TD-DFT, ADC, CC, CASPT2, and BSE/GW Descriptions},
|
||
journal = { J. Phys. Chem. A },
|
||
volume = {121},
|
||
number = {32},
|
||
pages = {6122-6134},
|
||
year = {2017},
|
||
doi = {10.1021/acs.jpca.7b05222},
|
||
note ={PMID: 28738157},
|
||
URL = { https://doi.org/10.1021/acs.jpca.7b05222},
|
||
eprint = { https://doi.org/10.1021/acs.jpca.7b05222}
|
||
}
|
||
|
||
@article{Krause_2017,
|
||
author = {Krause, Katharina and Klopper, Wim},
|
||
title = {Implementation of the Bethe−Salpeter equation in the TURBOMOLE program},
|
||
journal = {J. Comp. Chem.},
|
||
volume = {38},
|
||
number = {6},
|
||
pages = {383-388},
|
||
keywords = {electronic excitation energy, time-dependent density-functional theory, Bethe−Salpeter equation, resolution-of-the-identity approximation, exchange interaction},
|
||
doi = {10.1002/jcc.24688},
|
||
url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.24688},
|
||
eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.24688},
|
||
abstract = {A software update solving the Bethe−Salpeter equation ...},
|
||
year = {2017}
|
||
}
|
||
|
||
@article{Gui_2018,
|
||
author = {Gui, Xin and Holzer, Christof and Klopper, Wim},
|
||
title = {Accuracy Assessment of GW Starting Points for Calculating Molecular Excitation Energies Using the Bethe–Salpeter Formalism},
|
||
journal = {J. Chem. Theory Comput. },
|
||
volume = {14},
|
||
number = {4},
|
||
pages = {2127-2136},
|
||
year = {2018},
|
||
doi = {10.1021/acs.jctc.8b00014},
|
||
note ={PMID: 29499116},
|
||
URL = { https://doi.org/10.1021/acs.jctc.8b00014},
|
||
eprint = { https://doi.org/10.1021/acs.jctc.8b00014}
|
||
}
|
||
|
||
|
||
|
||
|
||
%%% Charge-transfer
|
||
|
||
|
||
@article{Dreuw_2004,
|
||
author = {Dreuw, Andreas and Head-Gordon, Martin},
|
||
title = {Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States: The Zincbacteriochlorin−Bacteriochlorin and Bacteriochlorophyll−Spheroidene Complexes},
|
||
journal = {Journal of the American Chemical Society},
|
||
volume = {126},
|
||
number = {12},
|
||
pages = {4007-4016},
|
||
year = {2004},
|
||
doi = {10.1021/ja039556n},
|
||
note ={PMID: 15038755},
|
||
URL = { https://doi.org/10.1021/ja039556n},
|
||
eprint = { https://doi.org/10.1021/ja039556n}
|
||
}
|
||
|
||
|
||
@article{Blase_2011,
|
||
author = {Blase,X. and Attaccalite,C. },
|
||
title = {Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach},
|
||
journal = {Applied Physics Letters},
|
||
volume = {99},
|
||
number = {17},
|
||
pages = {171909},
|
||
year = {2011},
|
||
doi = {10.1063/1.3655352},
|
||
URL = { https://doi.org/10.1063/1.3655352},
|
||
eprint = { https://doi.org/10.1063/1.3655352}
|
||
}
|
||
|
||
@article{Duchemin_2012,
|
||
title = {Short-Range to Long-Range Charge-Transfer Excitations in the Zincbacteriochlorin-Bacteriochlorin Complex: A Bethe-Salpeter Study},
|
||
author = {Duchemin, I. and Deutsch, T. and Blase, X.},
|
||
journal = {Phys. Rev. Lett.},
|
||
volume = {109},
|
||
issue = {16},
|
||
pages = {167801},
|
||
numpages = {6},
|
||
year = {2012},
|
||
month = {Oct},
|
||
publisher = {American Physical Society},
|
||
doi = {10.1103/PhysRevLett.109.167801},
|
||
url = {https://link.aps.org/doi/10.1103/PhysRevLett.109.167801}
|
||
}
|
||
|
||
@article{Baumeier_2012,
|
||
author = {Baumeier, Björn and Andrienko, Denis and Rohlfing, Michael},
|
||
title = {Frenkel and Charge-Transfer Excitations in Donor–acceptor Complexes from Many-Body Green’s Functions Theory},
|
||
journal = {Journal of Chemical Theory and Computation},
|
||
volume = {8},
|
||
number = {8},
|
||
pages = {2790-2795},
|
||
year = {2012},
|
||
doi = {10.1021/ct300311x},
|
||
note ={PMID: 26592120},
|
||
URL = { https://doi.org/10.1021/ct300311x},
|
||
eprint = { https://doi.org/10.1021/ct300311x}
|
||
}
|
||
|
||
|
||
|
||
@article{Ziaei_2016,
|
||
author = {Ziaei,Vafa and Bredow,Thomas },
|
||
title = {GW-BSE approach on S1 vertical transition energy of large charge transfer compounds: A performance assessment},
|
||
journal = {The Journal of Chemical Physics},
|
||
volume = {145},
|
||
number = {17},
|
||
pages = {174305},
|
||
year = {2016},
|
||
doi = {10.1063/1.4966920},
|
||
URL = { https://doi.org/10.1063/1.4966920},
|
||
eprint = { https://doi.org/10.1063/1.4966920}
|
||
}
|
||
|
||
|
||
|
||
@article{Hirose_2017,
|
||
author = {Hirose,Daichi and Noguchi,Yoshifumi and Sugino,Osamu },
|
||
title = {Quantitative characterization of exciton from GW + Bethe-Salpeter calculation},
|
||
journal = { J. Chem. Phys.},
|
||
volume = {146},
|
||
number = {4},
|
||
pages = {044303},
|
||
year = {2017},
|
||
doi = {10.1063/1.4974320},
|
||
URL = { https://doi.org/10.1063/1.4974320},
|
||
eprint = { https://doi.org/10.1063/1.4974320}
|
||
}
|
||
|
||
%%CT in solids
|
||
|
||
@article{Hummer_2004,
|
||
title = {Lowest Optical Excitations in Molecular Crystals: Bound Excitons versus Free Electron-Hole Pairs in Anthracene},
|
||
author = {Hummer, Kerstin and Puschnig, Peter and Ambrosch-Draxl, Claudia},
|
||
journal = {Phys. Rev. Lett.},
|
||
volume = {92},
|
||
issue = {14},
|
||
pages = {147402},
|
||
numpages = {4},
|
||
year = {2004},
|
||
month = {Apr},
|
||
publisher = {American Physical Society},
|
||
doi = {10.1103/PhysRevLett.92.147402},
|
||
url = {https://link.aps.org/doi/10.1103/PhysRevLett.92.147402}
|
||
}
|
||
|
||
|
||
@article{Hummer_2005,
|
||
title = {Oligoacene exciton binding energies: Their dependence on molecular size},
|
||
author = {Hummer, Kerstin and Ambrosch-Draxl, Claudia},
|
||
journal = {Phys. Rev. B},
|
||
volume = {71},
|
||
issue = {8},
|
||
pages = {081202},
|
||
numpages = {4},
|
||
year = {2005},
|
||
month = {Feb},
|
||
publisher = {American Physical Society},
|
||
doi = {10.1103/PhysRevB.71.081202},
|
||
url = {https://link.aps.org/doi/10.1103/PhysRevB.71.081202}
|
||
}
|
||
|
||
@article{Cudazzo_2010,
|
||
title = {Strong Charge-Transfer Excitonic Effects and the Bose-Einstein Exciton Condensate in Graphane},
|
||
author = {Cudazzo, Pierluigi and Attaccalite, Claudio and Tokatly, Ilya V. and Rubio, Angel},
|
||
journal = {Phys. Rev. Lett.},
|
||
volume = {104},
|
||
issue = {22},
|
||
pages = {226804},
|
||
numpages = {4},
|
||
year = {2010},
|
||
month = {Jun},
|
||
publisher = {American Physical Society},
|
||
doi = {10.1103/PhysRevLett.104.226804},
|
||
url = {https://link.aps.org/doi/10.1103/PhysRevLett.104.226804}
|
||
}
|
||
|
||
|
||
@article{Sharifzadeh_2013,
|
||
author = {Sharifzadeh, Sahar and Darancet, Pierre and Kronik, Leeor and Neaton, Jeffrey B.},
|
||
title = {Low-Energy Charge-Transfer Excitons in Organic Solids from First-Principles: The Case of Pentacene},
|
||
journal = { J. Phys. Chem. Lett. },
|
||
volume = {4},
|
||
number = {13},
|
||
pages = {2197-2201},
|
||
year = {2013},
|
||
doi = {10.1021/jz401069f},
|
||
URL = { https://doi.org/10.1021/jz401069f},
|
||
eprint = { https://doi.org/10.1021/jz401069f}
|
||
}
|
||
|
||
@article{Cudazzo_2013,
|
||
title = {Frenkel versus charge-transfer exciton dispersion in molecular crystals},
|
||
author = {Cudazzo, Pierluigi and Gatti, Matteo and Rubio, Angel and Sottile, Francesco},
|
||
journal = {Phys. Rev. B},
|
||
volume = {88},
|
||
issue = {19},
|
||
pages = {195152},
|
||
numpages = {5},
|
||
year = {2013},
|
||
month = {Nov},
|
||
publisher = {American Physical Society},
|
||
doi = {10.1103/PhysRevB.88.195152},
|
||
url = {https://link.aps.org/doi/10.1103/PhysRevB.88.195152}
|
||
}
|
||
|
||
%%% Dynamical BSE
|
||
|
||
@article{Romaniello_2009,
|
||
author = {Romaniello,P. and Sangalli,D. and Berger,J. A. and Sottile,F. and Molinari,L. G. and Reining,L. and Onida,G. },
|
||
title = {Double excitations in finite systems},
|
||
journal = { J. Chem. Phys. },
|
||
volume = {130},
|
||
number = {4},
|
||
pages = {044108},
|
||
year = {2009},
|
||
doi = {10.1063/1.3065669},
|
||
URL = { https://doi.org/10.1063/1.3065669},
|
||
eprint = { https://doi.org/10.1063/1.3065669}
|
||
}
|
||
|
||
@article{Ma_2009,
|
||
title = {Excited states of biological chromophores studied using many-body perturbation theory: Effects of resonant-antiresonant coupling and dynamical screening},
|
||
author = {Ma, Yuchen and Rohlfing, Michael and Molteni, Carla},
|
||
journal = {Phys. Rev. B},
|
||
volume = {80},
|
||
issue = {24},
|
||
pages = {241405},
|
||
numpages = {4},
|
||
year = {2009},
|
||
month = {Dec},
|
||
publisher = {American Physical Society},
|
||
doi = {10.1103/PhysRevB.80.241405},
|
||
url = {https://link.aps.org/doi/10.1103/PhysRevB.80.241405}
|
||
}
|
||
|
||
@article{Zhang_2013,
|
||
author = {Zhang,Du and Steinmann,Stephan N. and Yang,Weitao },
|
||
title = {Dynamical second-order Bethe-Salpeter equation kernel: A method for electronic excitation beyond the adiabatic approximation},
|
||
journal = { J. Chem. Phys. },
|
||
volume = {139},
|
||
number = {15},
|
||
pages = {154109},
|
||
year = {2013},
|
||
doi = {10.1063/1.4824907},
|
||
URL = { https://doi.org/10.1063/1.4824907},
|
||
eprint = { https://doi.org/10.1063/1.4824907}
|
||
}
|
||
|
||
|
||
@article{Rebolini_2016,
|
||
author = {Rebolini,Elisa and Toulouse,Julien },
|
||
title = {Range-separated time-dependent density-functional theory with a frequency-dependent second-order Bethe-Salpeter correlation kernel},
|
||
journal = { J. Chem. Phys. },
|
||
volume = {144},
|
||
number = {9},
|
||
pages = {094107},
|
||
year = {2016},
|
||
doi = {10.1063/1.4943003},
|
||
URL = { https://doi.org/10.1063/1.4943003},
|
||
eprint = { https://doi.org/10.1063/1.4943003}
|
||
}
|
||
|
||
@article{Olevano_2019,
|
||
author = {Olevano,Valerio and Toulouse,Julien and Schuck,Peter },
|
||
title = {A formally exact one-frequency-only Bethe-Salpeter-like equation. Similarities and differences between GW+BSE and self-consistent RPA},
|
||
journal = { J. Chem. Phys. },
|
||
volume = {150},
|
||
number = {8},
|
||
pages = {084112},
|
||
year = {2019},
|
||
doi = {10.1063/1.5080330},
|
||
URL = { https://doi.org/10.1063/1.5080330},
|
||
eprint = { https://doi.org/10.1063/1.5080330}
|
||
}
|
||
|
||
|
||
|
||
%%% GW and Bethe-Salpeter core levels
|
||
|
||
@article{Olovsson_2009,
|
||
doi = {10.1088/0953-8984/21/10/104205},
|
||
url = {https://doi.org/10.1088%2F0953-8984%2F21%2F10%2F104205},
|
||
year = 2009,
|
||
month = {feb},
|
||
publisher = {{IOP} Publishing},
|
||
volume = {21},
|
||
number = {10},
|
||
pages = {104205},
|
||
author = {W Olovsson and I Tanaka and P Puschnig and C Ambrosch-Draxl},
|
||
title = {Near-edge structures from first principles all-electron Bethe{\textendash}Salpeter equation calculations},
|
||
journal = {Journal of Physics: Condensed Matter},
|
||
abstract = {We obtain x-ray absorption near-edge structures (XANES) by solving the equation of motion for the two-particle Green’s function ... }
|
||
}
|
||
|
||
@article{Vinson_2011,
|
||
title = {Bethe-Salpeter equation calculations of core excitation spectra},
|
||
author = {Vinson, J. and Rehr, J. J. and Kas, J. J. and Shirley, E. L.},
|
||
journal = {Phys. Rev. B},
|
||
volume = {83},
|
||
issue = {11},
|
||
pages = {115106},
|
||
numpages = {7},
|
||
year = {2011},
|
||
month = {Mar},
|
||
publisher = {American Physical Society},
|
||
doi = {10.1103/PhysRevB.83.115106},
|
||
url = {https://link.aps.org/doi/10.1103/PhysRevB.83.115106}
|
||
}
|
||
|
||
|
||
%% Speed-up and algorythms
|
||
|
||
@article{Almlof_1991,
|
||
title = "Elimination of energy denominators in M{\o}ller—Plesset perturbation theory by a Laplace transform approach",
|
||
journal = "Chem. Phys. Lett.",
|
||
volume = "181",
|
||
number = "4",
|
||
pages = "319 - 320",
|
||
year = "1991",
|
||
issn = "0009-2614",
|
||
doi = "https://doi.org/10.1016/0009-2614(91)80078-C",
|
||
url = "http://www.sciencedirect.com/science/article/pii/000926149180078C",
|
||
author = "Jan Alml{\"{o}}f",
|
||
abstract = "It is shown how the energy denominators encountered in various schemes for electronics structure calculation can be removed by a Laplace transform technique. The method is applicable to a wide variety of electronic structure calculations."
|
||
}
|
||
@article{Haser_1992,
|
||
author = {H{\"{a}}ser,Marco and Alml{\"{o}}f,Jan },
|
||
title = {Laplace transform techniques in M{\o}ller–Plesset perturbation theory},
|
||
journal = { J. Chem. Phys. },
|
||
volume = {96},
|
||
number = {1},
|
||
pages = {489-494},
|
||
year = {1992},
|
||
doi = {10.1063/1.462485},
|
||
URL = { https://doi.org/10.1063/1.462485},
|
||
eprint = { https://doi.org/10.1063/1.462485}
|
||
}
|
||
|
||
@article{Rojas_1995,
|
||
title = {Space-Time Method for Ab Initio Calculations of Self-Energies and Dielectric Response Functions of Solids},
|
||
author = {Rojas, H. N. and Godby, R. W. and Needs, R. J.},
|
||
journal = {Phys. Rev. Lett.},
|
||
volume = {74},
|
||
issue = {10},
|
||
pages = {1827--1830},
|
||
numpages = {0},
|
||
year = {1995},
|
||
month = {Mar},
|
||
publisher = {American Physical Society},
|
||
doi = {10.1103/PhysRevLett.74.1827},
|
||
url = {https://link.aps.org/doi/10.1103/PhysRevLett.74.1827}
|
||
}
|
||
|
||
@article{Walker_2006,
|
||
title = {Efficient Approach to Time-Dependent Density-Functional Perturbation Theory for Optical Spectroscopy},
|
||
author = {Walker, Brent and Saitta, A. Marco and Gebauer, Ralph and Baroni, Stefano},
|
||
journal = {Phys. Rev. Lett.},
|
||
volume = {96},
|
||
issue = {11},
|
||
pages = {113001},
|
||
numpages = {4},
|
||
year = {2006},
|
||
month = {Mar},
|
||
publisher = {American Physical Society},
|
||
doi = {10.1103/PhysRevLett.96.113001},
|
||
url = {https://link.aps.org/doi/10.1103/PhysRevLett.96.113001}
|
||
}
|
||
|
||
@article{Bruneval_2008,
|
||
title = {Accurate $GW$ self-energies in a plane-wave basis using only a few empty states: Towards large systems},
|
||
author = {Bruneval, Fabien and Gonze, Xavier},
|
||
journal = {Phys. Rev. B},
|
||
volume = {78},
|
||
issue = {8},
|
||
pages = {085125},
|
||
numpages = {9},
|
||
year = {2008},
|
||
month = {Aug},
|
||
publisher = {American Physical Society},
|
||
doi = {10.1103/PhysRevB.78.085125},
|
||
url = {https://link.aps.org/doi/10.1103/PhysRevB.78.085125}
|
||
}
|
||
|
||
@article{Fuchs_2008,
|
||
title = {Efficient $\mathcal{O}({N}^{2})$ approach to solve the Bethe-Salpeter equation for excitonic bound states},
|
||
author = {Fuchs, F. and R\"odl, C. and Schleife, A. and Bechstedt, F.},
|
||
journal = {Phys. Rev. B},
|
||
volume = {78},
|
||
issue = {8},
|
||
pages = {085103},
|
||
numpages = {13},
|
||
year = {2008},
|
||
month = {Aug},
|
||
publisher = {American Physical Society},
|
||
doi = {10.1103/PhysRevB.78.085103},
|
||
url = {https://link.aps.org/doi/10.1103/PhysRevB.78.085103}
|
||
}
|
||
|
||
|
||
@article{Giustino_2010,
|
||
title = {GW method with the self-consistent Sternheimer equation},
|
||
author = {Giustino, Feliciano and Cohen, Marvin L. and Louie, Steven G.},
|
||
journal = {Phys. Rev. B},
|
||
volume = {81},
|
||
issue = {11},
|
||
pages = {115105},
|
||
numpages = {17},
|
||
year = {2010},
|
||
month = {Mar},
|
||
publisher = {American Physical Society},
|
||
doi = {10.1103/PhysRevB.81.115105},
|
||
url = {https://link.aps.org/doi/10.1103/PhysRevB.81.115105}
|
||
}
|
||
|
||
@article{Umari_2010,
|
||
title = {GW quasiparticle spectra from occupied states only},
|
||
author = {Umari, P. and Stenuit, Geoffrey and Baroni, Stefano},
|
||
journal = {Phys. Rev. B},
|
||
volume = {81},
|
||
issue = {11},
|
||
pages = {115104},
|
||
numpages = {5},
|
||
year = {2010},
|
||
month = {Mar},
|
||
publisher = {American Physical Society},
|
||
doi = {10.1103/PhysRevB.81.115104},
|
||
url = {https://link.aps.org/doi/10.1103/PhysRevB.81.115104}
|
||
}
|
||
|
||
@article{Ljungberg_2015,
|
||
title = {Cubic-scaling iterative solution of the Bethe-Salpeter equation for finite systems},
|
||
author = {Ljungberg, M. P. and Koval, P. and Ferrari, F. and Foerster, D. and S\'anchez-Portal, D.},
|
||
journal = {Phys. Rev. B},
|
||
volume = {92},
|
||
issue = {7},
|
||
pages = {075422},
|
||
numpages = {18},
|
||
year = {2015},
|
||
month = {Aug},
|
||
publisher = {American Physical Society},
|
||
doi = {10.1103/PhysRevB.92.075422},
|
||
url = {https://link.aps.org/doi/10.1103/PhysRevB.92.075422}
|
||
}
|
||
|
||
|
||
%%% triplet instabilities
|
||
|
||
|
||
@article{Seeger_1977,
|
||
author = {Seeger,Rolf and Pople,John A. },
|
||
title = {Self‐consistent molecular orbital methods. XVIII. Constraints and stability in Hartree–Fock theory},
|
||
journal = { J. Chem. Phys. },
|
||
volume = {66},
|
||
number = {7},
|
||
pages = {3045-3050},
|
||
year = {1977},
|
||
doi = {10.1063/1.434318},
|
||
URL = { https://doi.org/10.1063/1.434318},
|
||
eprint = { https://doi.org/10.1063/1.434318}
|
||
}
|
||
|
||
@article{Bauernschmitt_1996,
|
||
author = {Bauernschmitt,Rüdiger and Ahlrichs,Reinhart },
|
||
title = {Stability analysis for solutions of the closed shell Kohn–Sham equation},
|
||
journal = { J. Chem. Phys. },
|
||
volume = {104},
|
||
number = {22},
|
||
pages = {9047-9052},
|
||
year = {1996},
|
||
doi = {10.1063/1.471637},
|
||
URL = { https://doi.org/10.1063/1.471637},
|
||
eprint = { https://doi.org/10.1063/1.471637}
|
||
}
|
||
|
||
|
||
|
||
@article{Sears_2011,
|
||
author = {Sears,John S. and Koerzdoerfer,Thomas and Zhang,Cai-Rong and Br{\'{e}}das,Jean-Luc },
|
||
title = {Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals},
|
||
journal = { J. Chem. Phys. },
|
||
volume = {135},
|
||
number = {15},
|
||
pages = {151103},
|
||
year = {2011},
|
||
doi = {10.1063/1.3656734},
|
||
URL = { https://doi.org/10.1063/1.3656734},
|
||
eprint = { https://doi.org/10.1063/1.3656734}
|
||
}
|
||
|
||
|
||
@article{Jacquemin_2017b,
|
||
author = {Jacquemin, Denis and Duchemin, Ivan and Blondel, Aymeric and Blase, Xavier},
|
||
title = {Benchmark of Bethe-Salpeter for Triplet Excited-States},
|
||
journal = { J. Chem. Theory Comput. },
|
||
volume = {13},
|
||
number = {2},
|
||
pages = {767-783},
|
||
year = {2017},
|
||
doi = {10.1021/acs.jctc.6b01169},
|
||
note ={PMID: 28107000},
|
||
URL = { https://doi.org/10.1021/acs.jctc.6b01169},
|
||
eprint = { https://doi.org/10.1021/acs.jctc.6b01169}
|
||
}
|
||
|
||
|
||
@article{Rangel_2017,
|
||
author = {Rangel,Tonatiuh and Hamed,Samia M. and Bruneval,Fabien and Neaton,Jeffrey B. },
|
||
title = {An assessment of low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach and the Tamm-Dancoff approximation},
|
||
journal = { J. Chem. Phys. },
|
||
volume = {146},
|
||
number = {19},
|
||
pages = {194108},
|
||
year = {2017},
|
||
doi = {10.1063/1.4983126},
|
||
URL = { https://doi.org/10.1063/1.4983126},
|
||
eprint = { https://doi.org/10.1063/1.4983126}
|
||
}
|
||
|
||
@article{Holzer_2018,
|
||
author = {Holzer,Christof and Klopper,Wim },
|
||
title = {Communication: A hybrid Bethe–Salpeter/time-dependent density-functional-theory approach for excitation energies},
|
||
journal = { J. Chem. Phys. },
|
||
volume = {149},
|
||
number = {10},
|
||
pages = {101101},
|
||
year = {2018},
|
||
doi = {10.1063/1.5051028},
|
||
URL = { https://doi.org/10.1063/1.5051028},
|
||
eprint = { https://doi.org/10.1063/1.5051028}
|
||
}
|
||
|
||
%%% BSE correlation energy
|
||
|
||
|
||
@article{Olsen_2014,
|
||
author = {Olsen,Thomas and Thygesen,Kristian S. },
|
||
title = {Static correlation beyond the random phase approximation: Dissociating H2 with the Bethe-Salpeter equation and time-dependent GW},
|
||
journal = { J. Chem. Phys. },
|
||
volume = {140},
|
||
number = {16},
|
||
pages = {164116},
|
||
year = {2014},
|
||
doi = {10.1063/1.4871875},
|
||
URL = { https://doi.org/10.1063/1.4871875},
|
||
eprint = { https://doi.org/10.1063/1.4871875}
|
||
}
|
||
|
||
@article{Holzer_2018,
|
||
author = {Holzer,Christof and Gui,Xin and Harding,Michael E. and Kresse,Georg and Helgaker,Trygve and Klopper,Wim },
|
||
title = {Bethe–Salpeter correlation energies of atoms and molecules},
|
||
journal = { J. Chem. Phys. },
|
||
volume = {149},
|
||
number = {14},
|
||
pages = {144106},
|
||
year = {2018},
|
||
doi = {10.1063/1.5047030},
|
||
URL = { https://doi.org/10.1063/1.5047030},
|
||
eprint = { https://doi.org/10.1063/1.5047030}
|
||
}
|
||
|
||
@Article{Li_2020,
|
||
title={{Ground-state correlation energy of beryllium dimer by the Bethe-Salpeter equation}},
|
||
author={Jing Li and Ivan Duchemin and Xavier Blase and Valerio Olevano},
|
||
journal={SciPost Phys.},
|
||
volume={8},
|
||
issue={2},
|
||
pages={20},
|
||
year={2020},
|
||
publisher={SciPost},
|
||
doi={10.21468/SciPostPhys.8.2.020},
|
||
url={https://scipost.org/10.21468/SciPostPhys.8.2.020},
|
||
}
|
||
|
||
@Article{Loos_2020,
|
||
title={{ Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Energies }},
|
||
author={ Pierre-François Loos and Anthony Scemama and Ivan Duchemin and Denis Jacquemin and Xavier Blase},
|
||
journal={},
|
||
volume={},
|
||
issue={},
|
||
pages={},
|
||
year={2020}
|
||
}
|
||
|
||
%%% Multi-reference systems, conical intersections ..
|
||
|
||
@article{Kaczmarski_2010,
|
||
title = {Diabatic states of a photoexcited retinal chromophore from ab initio many-body perturbation theory},
|
||
author = {Kaczmarski, Marcin S. and Ma, Yuchen and Rohlfing, Michael},
|
||
journal = {Phys. Rev. B},
|
||
volume = {81},
|
||
issue = {11},
|
||
pages = {115433},
|
||
numpages = {9},
|
||
year = {2010},
|
||
month = {Mar},
|
||
publisher = {American Physical Society},
|
||
doi = {10.1103/PhysRevB.81.115433},
|
||
url = {https://link.aps.org/doi/10.1103/PhysRevB.81.115433}
|
||
}
|