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BSEdyn.bib
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BSEdyn.bib
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%% This BibTeX bibliography file was created using BibDesk.
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%% Created for Pierre-Francois Loos at 2020-05-20 22:07:58 +0200
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%% Created for Pierre-Francois Loos at 2020-05-21 08:48:23 +0200
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@ -333,14 +333,12 @@
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@article{Blase_2011,
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Author = {Blase,X. and Attaccalite,C.},
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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 = {2020-05-21 08:47:22 +0200},
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Doi = {10.1063/1.3655352},
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Eprint = {https://doi.org/10.1063/1.3655352},
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Journal = {Appl. Phys. Lett.},
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Number = {17},
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Pages = {171909},
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Title = {Charge-Transfer Excitations in Molecular Donor-Acceptor Complexes within the Many-Body Bethe-Salpeter Approach},
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Url = {https://doi.org/10.1063/1.3655352},
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Volume = {99},
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Year = {2011},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.3655352}}
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@ -381,11 +379,11 @@
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@article{Bredas_2014,
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Author = {Bredas, Jean-Luc},
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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 = {2020-05-21 08:48:23 +0200},
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Doi = {10.1039/C3MH00098B},
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File = {/Users/loos/Zotero/storage/QZ92N6TD/Bredas - 2014 - Mind the gap!.pdf},
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Issn = {2051-6347, 2051-6355},
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Journal = {Mater Horiz},
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Journal = {Mater. Horiz.},
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Language = {en},
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Number = {1},
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Pages = {17-19},
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@ -415,14 +413,12 @@
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@article{Bruneval_2015,
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Author = {Bruneval,Fabien and Hamed,Samia M. and Neaton,Jeffrey B.},
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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 = {2020-05-21 08:42:08 +0200},
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Doi = {10.1063/1.4922489},
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Eprint = {https://doi.org/10.1063/1.4922489},
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Journal = {J. Chem. Phys.},
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Number = {24},
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Pages = {244101},
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Title = {A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules},
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Url = {https://doi.org/10.1063/1.4922489},
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Volume = {142},
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Year = {2015},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.4922489}}
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@ -712,14 +708,12 @@
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@article{Duchemin_2019,
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Author = {Duchemin,Ivan and Blase,Xavier},
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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 = {2020-05-21 08:45:34 +0200},
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Doi = {10.1063/1.5090605},
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Eprint = {https://doi.org/10.1063/1.5090605},
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Journal = {J. Chem. Phys.},
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Number = {17},
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Pages = {174120},
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Title = {Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA},
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Url = {https://doi.org/10.1063/1.5090605},
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Volume = {150},
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Year = {2019},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.5090605}}
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@ -727,9 +721,12 @@
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@article{Duchemin_2020,
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Author = {Ivan Duchemin and Xavier Blase},
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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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Journal = {J. Chem. Theory Comput (accepted)},
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Title = {Robust Analytic Continuation Approach to Many-Body GW Calculations},
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Date-Modified = {2020-05-21 08:46:27 +0200},
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Doi = {10.1021/acs.jctc.9b01235},
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Journal = {J. Chem. Theory Comput.},
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Pages = {1742--1756},
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Title = {Robust Analytic-Continuation Approach to Many-Body {{GW}} Calculations},
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Volume = {16},
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Year = {2020},
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Bdsk-Url-1 = {}}
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@ -980,15 +977,12 @@
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@article{Gui_2018,
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Author = {Gui, Xin and Holzer, Christof and Klopper, Wim},
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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 = {2020-05-21 08:44:46 +0200},
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Doi = {10.1021/acs.jctc.8b00014},
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Eprint = {https://doi.org/10.1021/acs.jctc.8b00014},
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Journal = {J. Chem. Theory Comput.},
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Note = {PMID: 29499116},
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Number = {4},
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Pages = {2127-2136},
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Title = {Accuracy Assessment of GW Starting Points for Calculating Molecular Excitation Energies Using the Bethe--Salpeter Formalism},
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Url = {https://doi.org/10.1021/acs.jctc.8b00014},
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Volume = {14},
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Year = {2018},
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Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00014}}
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@ -1257,11 +1251,9 @@
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@article{Jacquemin_2015a,
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Author = {Jacquemin, Denis and Duchemin, Ivan and Blase, Xavier},
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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 = {2020-05-21 08:42:32 +0200},
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Doi = {10.1021/acs.jctc.5b00304},
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Issn = {1549-9618, 1549-9626},
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Journal = {J. Chem. Theory Comput.},
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Language = {en},
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Month = jul,
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Number = {7},
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Pages = {3290-3304},
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@ -1273,31 +1265,25 @@
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@article{Jacquemin_2015b,
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Author = {Jacquemin, Denis and Duchemin, Ivan and Blase, Xavier},
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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 = {2020-05-21 08:42:59 +0200},
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Doi = {10.1021/acs.jctc.5b00619},
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Eprint = {https://doi.org/10.1021/acs.jctc.5b00619},
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Journal = {J. Chem. Theory Comput.},
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Note = {PMID: 26574326},
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Number = {11},
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Pages = {5340-5359},
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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},
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Url = {https://doi.org/10.1021/acs.jctc.5b00619},
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Volume = {11},
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Year = {2015},
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Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b00619}}
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@article{Jacquemin_2017,
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@article{Jacquemin_2017a,
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Author = {Jacquemin, Denis and Duchemin, Ivan and Blase, Xavier},
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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 = {2020-05-21 08:44:05 +0200},
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Doi = {10.1021/acs.jpclett.7b00381},
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Eprint = {https://doi.org/10.1021/acs.jpclett.7b00381},
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Journal = {J. Phys. Chem. Lett.},
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Note = {PMID: 28301726},
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Number = {7},
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Pages = {1524-1529},
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Title = {Is the Bethe--Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD},
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Url = {https://doi.org/10.1021/acs.jpclett.7b00381},
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Volume = {8},
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Year = {2017},
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Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.7b00381}}
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@ -1305,15 +1291,12 @@
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@article{Jacquemin_2017b,
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Author = {Jacquemin, Denis and Duchemin, Ivan and Blondel, Aymeric and Blase, Xavier},
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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 = {2020-05-21 08:43:58 +0200},
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Doi = {10.1021/acs.jctc.6b01169},
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Eprint = {https://doi.org/10.1021/acs.jctc.6b01169},
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Journal = {J. Chem. Theory Comput.},
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Note = {PMID: 28107000},
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Number = {2},
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Pages = {767-783},
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Title = {Benchmark of Bethe-Salpeter for Triplet Excited-States},
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Url = {https://doi.org/10.1021/acs.jctc.6b01169},
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Volume = {13},
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Year = {2017},
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Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b01169}}
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@ -1355,15 +1338,12 @@
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@article{Korbel_2014,
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Author = {K{\"{o}}rbel, Sabine and Boulanger, Paul and Duchemin, Ivan and Blase, Xavier and Marques, Miguel A. L. and Botti, Silvana},
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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 = {2020-05-21 08:41:51 +0200},
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Doi = {10.1021/ct5003658},
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Eprint = {https://doi.org/10.1021/ct5003658},
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Journal = {J. Chem. Theory Comput.},
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Note = {PMID: 26588537},
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Number = {9},
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Pages = {3934-3943},
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Title = {Benchmark Many-Body GW and Bethe--Salpeter Calculations for Small Transition Metal Molecules},
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Url = {https://doi.org/10.1021/ct5003658},
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Volume = {10},
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||||
Year = {2014},
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||||
Bdsk-Url-1 = {https://doi.org/10.1021/ct5003658}}
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@ -1408,15 +1388,12 @@
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Abstract = {A software update solving the Bethe−Salpeter equation ...},
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Author = {Krause, Katharina and Klopper, Wim},
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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 = {2020-05-21 08:44:35 +0200},
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Doi = {10.1002/jcc.24688},
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Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.24688},
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Journal = {J. Comp. Chem.},
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Keywords = {electronic excitation energy, time-dependent density-functional theory, Bethe−Salpeter equation, resolution-of-the-identity approximation, exchange interaction},
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Journal = {J. Comput. Chem.},
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Number = {6},
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Pages = {383-388},
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||||
Title = {Implementation of the Bethe-Salpeter equation in the TURBOMOLE program},
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||||
Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.24688},
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Volume = {38},
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||||
Year = {2017},
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||||
Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.24688},
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@ -1684,14 +1661,12 @@
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@article{Olevano_2019,
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Author = {Olevano,Valerio and Toulouse,Julien and Schuck,Peter},
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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 = {2020-05-21 08:41:29 +0200},
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||||
Doi = {10.1063/1.5080330},
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Eprint = {https://doi.org/10.1063/1.5080330},
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||||
Journal = {J. Chem. Phys.},
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||||
Number = {8},
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||||
Pages = {084112},
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||||
Title = {A formally exact one-frequency-only Bethe-Salpeter-like equation. Similarities and differences between GW+BSE and self-consistent RPA},
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Url = {https://doi.org/10.1063/1.5080330},
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Volume = {150},
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Year = {2019},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.5080330}}
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@ -1799,14 +1774,12 @@
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@article{Rebolini_2016,
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Author = {Rebolini,Elisa and Toulouse,Julien},
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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 = {2020-05-21 08:41:16 +0200},
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Doi = {10.1063/1.4943003},
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Eprint = {https://doi.org/10.1063/1.4943003},
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Journal = {J. Chem. Phys.},
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Number = {9},
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Pages = {094107},
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Title = {Range-separated time-dependent density-functional theory with a frequency-dependent second-order Bethe-Salpeter correlation kernel},
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Url = {https://doi.org/10.1063/1.4943003},
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Volume = {144},
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Year = {2016},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.4943003}}
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@ -1938,14 +1911,12 @@
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@article{Romaniello_2009b,
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Author = {Romaniello,P. and Sangalli,D. and Berger,J. A. and Sottile,F. and Molinari,L. G. and Reining,L. and Onida,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 = {2020-05-21 08:45:19 +0200},
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Doi = {10.1063/1.3065669},
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Eprint = {https://doi.org/10.1063/1.3065669},
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Journal = {J. Chem. Phys.},
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Number = {4},
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Pages = {044108},
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Title = {Double excitations in finite systems},
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Url = {https://doi.org/10.1063/1.3065669},
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Volume = {130},
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Year = {2009},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.3065669}}
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@ -2455,14 +2426,12 @@
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@article{Zhang_2013,
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Author = {Zhang,Du and Steinmann,Stephan N. and Yang,Weitao},
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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 = {2020-05-21 08:40:56 +0200},
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Doi = {10.1063/1.4824907},
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Eprint = {https://doi.org/10.1063/1.4824907},
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Journal = {J. Chem. Phys.},
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Number = {15},
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Pages = {154109},
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Title = {Dynamical second-order Bethe-Salpeter equation kernel: A method for electronic excitation beyond the adiabatic approximation},
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Url = {https://doi.org/10.1063/1.4824907},
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Volume = {139},
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Year = {2013},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.4824907}}
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@ -11990,22 +11959,6 @@
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Year = {1991},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.460205}}
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@article{Jacquemin_2015,
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Author = {Jacquemin, Denis and Duchemin, Ivan and Blase, Xavier},
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Date-Added = {2018-04-23 07:38:41 +0000},
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Date-Modified = {2018-04-23 07:38:41 +0000},
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Doi = {10.1021/acs.jctc.5b00304},
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Issn = {1549-9618, 1549-9626},
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Journal = {J. Chem. Theory Comput.},
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Language = {en},
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Month = jul,
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Number = {7},
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Pages = {3290-3304},
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Title = {Benchmarking the {{Bethe}}\textendash{}{{Salpeter Formalism}} on a {{Standard Organic Molecular Set}}},
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Volume = {11},
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||||
Year = {2015},
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||||
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b00304}}
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@article{Silva-Junior_2010,
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||||
Author = {Silva-Junior, Mario R. and Schreiber, Marko and Sauer, Stephan P. A. and Thiel, Walter},
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Date-Added = {2018-04-23 07:38:41 +0000},
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@ -13999,17 +13952,6 @@
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Volume = {30},
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Year = {2018}}
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@article{Romaniello_2009_JCP,
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Author = {Romaniello,P. and Sangalli,D. and Berger,J. A. and Sottile,F. and Molinari,L. G. and Reining,L. and Onida,G.},
|
||||
Doi = {10.1063/1.3065669},
|
||||
Journal = {J. Chem. Phys.},
|
||||
Number = {4},
|
||||
Pages = {044108},
|
||||
Title = {Double excitations in finite systems},
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||||
Volume = {130},
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||||
Year = {2009},
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||||
Bdsk-Url-1 = {https://doi.org/10.1063/1.3065669}}
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||||
@article{Kozik_2014,
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||||
Author = {Kozik, Evgeny and Ferrero, Michel and Georges, Antoine},
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Doi = {10.1103/PhysRevLett.114.156402},
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@ -14333,18 +14275,6 @@
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Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.106.187402},
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Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.106.187402}}
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@article{Blase_2011b,
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Author = {Blase,X. and Attaccalite,C.},
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Date-Modified = {2020-02-05 20:52:19 +0100},
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||||
Doi = {10.1063/1.3655352},
|
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Journal = {Appl. Phys. Lett.},
|
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Number = {17},
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Pages = {171909},
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Title = {Charge-Transfer Excitations in Molecular Donor-Acceptor Complexes Within the Many-Body Bethe-Salpeter Approach},
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Volume = {99},
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Year = {2011},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.3655352}}
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@article{Baumeier_2012b,
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Author = {Baumeier, Bj\"{o}rn and Andrienko, Denis and Ma, Yuchen and Rohlfing, Michael},
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Date-Modified = {2020-05-20 22:02:44 +0200},
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@ -223,7 +223,7 @@ Moreover, we investigate quantitatively the effect of the Tamm-Dancoff approxima
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\label{sec:intro}
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%%%%%%%%%%%%%%%%%%%%%%%%
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The Bethe-Salpeter equation (BSE) formalism \cite{Salpeter_1951,Strinati_1988} is to the $GW$ approximation \cite{Hedin_1965,Golze_2019} of many-body perturbation theory (MBPT) \cite{Martin_2016} what time-dependent density-functional theory (TD-DFT) \cite{Runge_1984,Casida_1995} is to Kohn-Sham density-functional theory (KS-DFT), \cite{Hohenberg_1964,Kohn_1965} an affordable way of computing the neutral excitations of a given electronic system.
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In recent years, it has shown to be useful for molecular systems with a large number of systematic benchmark studies appearing in the scientific literature \cite{Korbel_2014,Jacquemin_2015a,Bruneval_2015,Jacquemin_2015b,Hirose_2015,Jacquemin_2017,Krause_2017,Gui_2018} (see Ref.~\onlinecite{Blase_2018} for a recent review).
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In recent years, it has shown to be useful for molecular systems with a large number of systematic benchmark studies appearing in the scientific literature \cite{Korbel_2014,Jacquemin_2015a,Bruneval_2015,Jacquemin_2015b,Hirose_2015,Jacquemin_2017a,Jacquemin_2017b,Krause_2017,Gui_2018} (see Ref.~\onlinecite{Blase_2018} for a recent review).
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Taking the optical gap (\ie, the lowest optical excitation energy) as an example, BSE builds on top of a $GW$ calculation by adding up excitonic effects $\EB$ to the $GW$ HOMO-LUMO gap
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\begin{equation}
|
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@ -623,7 +623,9 @@ Although it might be reduced to $\order*{\Norb^4}$ operations with standard reso
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\section{Computational details}
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\label{sec:compdet}
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%%%%%%%%%%%%%%%%%%%%%%%%
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All the $GW$ calculations performed to obtain the screened Coulomb operator and the quasiparticle energies are done using a (restricted) HF starting point.
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All systems under investigation have close-shell singlet ground states.
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We then adopt a restricted formalism throughout this work.
|
||||
The $GW$ calculations performed to obtain the screened Coulomb operator and the quasiparticle energies are done using a (restricted) HF starting point.
|
||||
Perturbative $GW$ (or {\GOWO}) \cite{Hybertsen_1985a, Hybertsen_1986} and partially self-consistent ev$GW$ \cite{Hybertsen_1986,Shishkin_2007,Blase_2011,Faber_2011}calculations are employed as starting points to compute the BSE neutral excitations.
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For both {\GOWO} and {\evGW}, the entire set of orbitals are corrected.
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||||
In the case of {\GOWO}, the quasiparticle energies are obtained by linearizing the frequency-dependent quasiparticle equation.
|
||||
|
||||
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