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%% This BibTeX bibliography file was created using BibDesk.
%% http://bibdesk.sourceforge.net/
%% Created for Pierre-Francois Loos at 2020-02-03 16:35:45 +0100
%% Created for Pierre-Francois Loos at 2020-02-05 21:06:47 +0100
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@ -9,9 +9,9 @@
@article{Harding_2008,
Author = {M.E.Harding, J. Vazquez and B. Ruscic and A.K.Wilson and J. Gauss and J. F. Stanton},
Author = {M. E. Harding and J. Vazquez and B. Ruscic and A. K. Wilson and J. Gauss and J. F. Stanton},
Date-Added = {2020-01-26 20:25:15 +0100},
Date-Modified = {2020-01-26 20:27:17 +0100},
Date-Modified = {2020-02-05 21:00:11 +0100},
Doi = {10.1063/1.2835612},
Journal = {J. Chem. Phys.},
Pages = {114111},
@ -66,11 +66,11 @@
@article{Furche_2005,
Author = {Filipp Furche and Troy {Van Voorhis}},
Date-Added = {2020-01-26 11:09:36 +0100},
Date-Modified = {2020-01-26 13:15:06 +0100},
Date-Modified = {2020-02-05 20:54:14 +0100},
Doi = {10.1063/1.1884112},
Journal = {J. Chem. Phys.},
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Title = {Fluctuation-dissipation theorem density- functional theory},
Title = {Fluctuation-Dissipation Theorem Density-Functional Theory},
Volume = {122},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.1884112}}
@ -90,11 +90,11 @@
@article{Toulouse_2010,
Author = {Julien Toulouse and Wuming Zhu and Janos G. Angyan and Andreas Savin},
Date-Added = {2020-01-26 11:00:55 +0100},
Date-Modified = {2020-01-26 11:07:07 +0100},
Date-Modified = {2020-02-05 21:01:31 +0100},
Doi = {10.1103/PhysRevA.82.032502},
Journal = {Phys. Rev. A},
Pages = {032502},
Title = {Range-separated density-functional theory with the random-phase approximation: Detailed formalism and illustrative applications},
Title = {Range-Separated Density-Functional Theory With the Random-Phase Approximation: Detailed Formalism and Illustrative Applications},
Volume = {82},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.82.032502}}
@ -161,11 +161,11 @@
@article{Holzer_2018,
Author = {Christof Holzer and Xin Gui and Michael E. Harding and Georg Kresse and Trygve Helgaker and Wim Klopper},
Date-Added = {2020-01-04 20:49:55 +0100},
Date-Modified = {2020-01-04 20:50:47 +0100},
Date-Modified = {2020-02-05 20:58:26 +0100},
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Title = {Bethe--Salpeter correlation energies of atoms and molecules},
Title = {Bethe--Salpeter Correlation Energies of Atoms and Molecules},
Volume = {149},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.5047030}}
@ -173,11 +173,11 @@
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Author = {T. Olsen and K. S. Thygesen},
Date-Added = {2020-01-04 20:48:50 +0100},
Date-Modified = {2020-01-04 20:49:46 +0100},
Date-Modified = {2020-02-05 20:58:06 +0100},
Doi = {10.1063/1.4871875},
Journal = {J. Chem. Phys.},
Pages = {164116},
Title = {Static correlation beyond the random phase approximation: Dissociating H2 with the Bethe-Salpeter equation and time-dependent GW},
Title = {Static Correlation Beyond the Random Phase Approximation: Dissociating H2 With the Bethe-Salpeter Equation and Time-Dependent GW},
Volume = {140},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4871875}}
@ -217,11 +217,11 @@
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Author = {J. Li and N. D. Drummond and P. Schuck and V. Olevano},
Date-Added = {2020-01-04 20:07:34 +0100},
Date-Modified = {2020-01-28 17:57:51 +0100},
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Title = {Comparing many-body approaches against the helium atom exact solution},
Title = {Comparing Many-Body Approaches Against the Helium Atom Exact Solution},
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Year = {2019},
Bdsk-Url-1 = {https://doi.org/10.21468/SciPostPhys.6.4.040}}
@ -229,10 +229,10 @@
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Date-Added = {2020-01-04 20:06:04 +0100},
Date-Modified = {2020-01-07 22:26:17 +0100},
Date-Modified = {2020-02-05 20:59:40 +0100},
Journal = {arXiv:physics.chem-ph},
Pages = {1812.00932},
Title = {Ground-state correlation energy of beryllium dimer by the Bethe-Salpeter equation},
Title = {Ground-State Correlation Energy of Beryllium Dimer by the Bethe-Salpeter Equation},
Year = {2020}}
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@ -275,11 +275,11 @@
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Author = {G. Strinati},
Date-Added = {2020-01-03 21:00:09 +0100},
Date-Modified = {2020-01-03 21:03:53 +0100},
Date-Modified = {2020-02-05 21:06:03 +0100},
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Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.29.5718}}
@ -287,11 +287,11 @@
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Date-Added = {2020-01-03 20:58:43 +0100},
Date-Modified = {2020-01-03 20:59:47 +0100},
Date-Modified = {2020-02-05 21:05:36 +0100},
Doi = {10.1103/PhysRevB.21.4656},
Journal = {Phys. Rev. B},
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Title = {Many-particle effects in the optical spectrum of a semiconductor},
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Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.21.4656}}
@ -311,11 +311,11 @@
@article{Furche_2002,
Author = {F. Furche and R. Ahlrichs},
Date-Added = {2020-01-03 20:51:01 +0100},
Date-Modified = {2020-01-03 20:52:13 +0100},
Date-Modified = {2020-02-05 20:54:38 +0100},
Doi = {10.1063/1.1508368},
Journal = {J. Chem. Phys.},
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Title = {Adiabatic time-dependent density functional methods for excited state properties},
Title = {Adiabatic Time-Dependent Density Functional Methods for Excited State Properties},
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Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1508368}}
@ -6360,10 +6360,10 @@
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Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Date-Modified = {2020-02-05 20:57:32 +0100},
Keywords = {dft; qmech},
Publisher = {Oxford},
Title = {Density-functional theory of atoms and molecules},
Title = {Density-Functional Theory of Atoms and Molecules},
Year = {1989}}
@article{Pastorczak_2013,
@ -9073,11 +9073,11 @@
@article{Kohn_1965,
Author = {W. Kohn and L. J. Sham},
Date-Added = {2020-01-01 21:36:05 +0100},
Date-Modified = {2020-01-01 21:36:05 +0100},
Date-Modified = {2020-02-05 20:57:14 +0100},
Doi = {10.1103/PhysRev.140.A1133},
Journal = {Phys. Rev.},
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Year = {1965},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRev.140.A1133}}
@ -9086,11 +9086,11 @@
Annote = {Hohenberg-Kohn theorem},
Author = {P. Hohenberg and W. Kohn},
Date-Added = {2020-01-01 21:35:59 +0100},
Date-Modified = {2020-01-01 21:35:59 +0100},
Date-Modified = {2020-02-05 20:56:49 +0100},
Doi = {10.1103/PhysRev.136.B864},
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Title = {Inhomogeneous electron gas},
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Bdsk-Url-1 = {https://doi.org/10.1103/PhysRev.136.B864}}
@ -9668,11 +9668,11 @@
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Date-Added = {2018-08-21 22:20:47 +0200},
Date-Modified = {2018-08-21 22:21:46 +0200},
Date-Modified = {2020-02-05 20:53:48 +0100},
Doi = {10.1063/1.3518705},
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Title = {Double excitations in correlated systems: A many--body approach},
Title = {Double Excitations in Correlated Systems: A Many--Body Approach},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.3518705}}
@ -9885,11 +9885,11 @@
@article{Loos_2018,
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Date-Added = {2018-06-27 18:40:35 +0000},
Date-Modified = {2018-07-18 13:04:09 +0000},
Date-Modified = {2020-02-05 21:02:54 +0100},
Doi = {10.1021/acs.jctc.8b00260},
Journal = {J. Chem. Theory Comput.},
Pages = {3071--3082},
Title = {Green functions and self-consistency: insights from the spherium model},
Title = {Green Functions and Self-Consistency: Insights From the Spherium Model},
Volume = {14},
Year = {2018},
Bdsk-Url-1 = {https://dx.doi.org/10.1021/acs.jctc.8b00260}}
@ -10598,11 +10598,11 @@
@article{Onida_2002,
Author = {G. Onida and L. Reining and A. Rubio and},
Date-Added = {2018-02-24 13:00:32 +0000},
Date-Modified = {2018-07-05 09:48:14 +0000},
Date-Modified = {2020-02-05 21:05:04 +0100},
Doi = {10.1103/RevModPhys.74.601},
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Pages = {601--659},
Title = {Electronic excitations: density-functional versus many-body Green's-function approaches},
Title = {Electronic Excitations: Density-Functional Versus Many-Body Green's Function Approaches},
Volume = {74},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1103/RevModPhys.74.601}}
@ -10610,11 +10610,11 @@
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Author = {F. Aryasetiawan and O. Gunnarsson},
Date-Added = {2018-02-24 12:59:01 +0000},
Date-Modified = {2018-07-05 09:40:02 +0000},
Date-Modified = {2020-02-05 21:03:19 +0100},
Doi = {10.1088/0034-4885/61/3/002},
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Bdsk-Url-1 = {https://doi.org/10.1088/0034-4885/61/3/002}}
@ -11290,6 +11290,7 @@
@article{Furche_2008,
Author = {Furche, Filipp},
Date-Modified = {2020-02-05 21:00:53 +0100},
Doi = {10.1063/1.2977789},
File = {/Users/loos/Zotero/storage/FWTKB6W5/Furche_2008.pdf},
Issn = {0021-9606, 1089-7690},
@ -11298,7 +11299,7 @@
Month = sep,
Number = {11},
Pages = {114105},
Title = {Developing the Random Phase Approximation into a Practical Post-{{Kohn}}\textendash{}{{Sham}} Correlation Model},
Title = {Developing the Random Phase Approximation Into a Practical Post-{{Kohn}}\textendash{}{{Sham}} Correlation Model},
Volume = {129},
Year = {2008},
Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.2977789}}
@ -11628,7 +11629,7 @@
@article{Krause_2017,
Author = {Krause, Katharina and Klopper, Wim},
Date-Modified = {2019-10-26 21:04:20 +0200},
Date-Modified = {2020-02-05 20:51:30 +0100},
Doi = {10.1002/jcc.24688},
File = {/Users/loos/Zotero/storage/4XKBP9ZQ/Krause_2016.pdf},
Issn = {01928651},
@ -11637,7 +11638,7 @@
Month = mar,
Number = {6},
Pages = {383--388},
Title = {Implementation Of The {{Bethe}}-{{Salpeter}} Equation In The {{Turbomole}} Program},
Title = {Implementation of the {{Bethe}}-{{Salpeter}} Equation in the {{Turbomole}} Program},
Volume = {38},
Year = {2017},
Bdsk-Url-1 = {https://dx.doi.org/10.1002/jcc.24688}}
@ -11863,7 +11864,7 @@
@article{Hung_2016,
Author = {Hung, Linda and {da Jornada}, Felipe H. and Souto-Casares, Jaime and Chelikowsky, James R. and Louie, Steven G. and Ogut, Serdar},
Date-Modified = {2020-01-01 22:18:39 +0100},
Date-Modified = {2020-02-05 20:50:54 +0100},
Doi = {10.1103/PhysRevB.94.085125},
File = {/Users/loos/Zotero/storage/YVJNGCM7/Hung_2016.pdf},
Issn = {2469-9950, 2469-9969},
@ -11873,7 +11874,7 @@
Number = {8},
Pages = {085125},
Shorttitle = {Excitation Spectra of Aromatic Molecules within a Real-Space {{G W}} -{{BSE}} Formalism},
Title = {Excitation Spectra of Aromatic Molecules within a Real-Space {{G W}} -{{BSE}} Formalism: {{Role}} of Self-Consistency and Vertex Corrections},
Title = {Excitation Spectra of Aromatic Molecules within a Real-Space {{GW}}-{{BSE}} Formalism: {{Role}} of Self-Consistency and Vertex Corrections},
Volume = {94},
Year = {2016},
Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevB.94.085125}}
@ -12267,6 +12268,7 @@
@article{vanSetten_2015,
Author = {{van Setten}, Michiel J. and Caruso, Fabio and Sharifzadeh, Sahar and Ren, Xinguo and Scheffler, Matthias and Liu, Fang and Lischner, Johannes and Lin, Lin and Deslippe, Jack R. and Louie, Steven G. and Yang, Chao and Weigend, Florian and Neaton, Jeffrey B. and Evers, Ferdinand and Rinke, Patrick},
Date-Modified = {2020-02-05 21:02:17 +0100},
Doi = {10.1021/acs.jctc.5b00453},
File = {/Users/loos/Zotero/storage/4DNTPV2H/vanSetten_2015.pdf},
Issn = {1549-9618, 1549-9626},
@ -12276,7 +12278,7 @@
Number = {12},
Pages = {5665--5687},
Shorttitle = {{{{\emph{GW}}}} 100},
Title = {{{{\emph{GW}}}} 100: {{Benchmarking}} {{{\emph{G}}}} {\textsubscript{0}} {{{\emph{W}}}} {\textsubscript{0}} for {{Molecular Systems}}},
Title = {{{{\emph{GW}}}} 100: {{Benchmarking}} {{{\emph{G}}}}{\textsubscript{0}}{{{\emph{W}}}}{\textsubscript{0}} for {{Molecular Systems}}},
Volume = {11},
Year = {2015},
Bdsk-Url-1 = {https://dx.doi.org/10.1021/acs.jctc.5b00453}}
@ -12616,6 +12618,7 @@
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Author = {Ma, Yuchen and Rohlfing, Michael and Molteni, Carla},
Date-Modified = {2020-02-05 20:45:16 +0100},
Doi = {10.1103/PhysRevB.80.241405},
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@ -12623,7 +12626,7 @@
Numpages = {4},
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Publisher = {American Physical Society},
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Year = {2009},
@ -12648,6 +12651,7 @@
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Date-Modified = {2020-02-05 20:45:49 +0100},
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@ -12655,7 +12659,7 @@
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Publisher = {American Physical Society},
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@ -12692,30 +12696,31 @@
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Date-Modified = {2020-01-07 22:21:10 +0100},
Date-Modified = {2020-02-05 20:46:22 +0100},
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Date-Modified = {2020-01-07 22:20:40 +0100},
Date-Modified = {2020-02-05 20:46:55 +0100},
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Year = {2010},
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Date-Modified = {2020-02-05 20:47:34 +0100},
Doi = {10.1103/PhysRevB.85.125307},
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@ -12723,7 +12728,7 @@
Numpages = {11},
Pages = {125307},
Publisher = {American Physical Society},
Title = {Quasiparticle and optical spectroscopy of the organic semiconductors pentacene and PTCDA from first principles},
Title = {Quasiparticle and Optical Spectroscopy of the Organic Semiconductors Pentacene and PTCDA From First Principles},
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Year = {2012},
@ -12732,6 +12737,7 @@
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Date-Modified = {2020-02-05 20:47:56 +0100},
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@ -12739,7 +12745,7 @@
Numpages = {8},
Pages = {195307},
Publisher = {American Physical Society},
Title = {Excitons in molecular crystals from first-principles many-body perturbation theory: Picene versus pentacene},
Title = {Excitons in Molecular Crystals From First-Principles Many-Body Perturbation Theory: Picene Versus Pentacene},
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Volume = {86},
Year = {2012},
@ -12748,6 +12754,7 @@
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Author = {Ljungberg, M. P. and Koval, P. and Ferrari, F. and Foerster, D. and S\'anchez-Portal, D.},
Date-Modified = {2020-02-05 20:48:48 +0100},
Doi = {10.1103/PhysRevB.92.075422},
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Journal = {Phys. Rev. B},
@ -12755,7 +12762,7 @@
Numpages = {18},
Pages = {075422},
Publisher = {American Physical Society},
Title = {Cubic-scaling iterative solution of the Bethe-Salpeter equation for finite systems},
Title = {Cubic-Scaling Iterative Solution of the Bethe-Salpeter Equation for Finite Systems},
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Year = {2015},
@ -12764,6 +12771,7 @@
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Author = {Hirose, Daichi and Noguchi, Yoshifumi and Sugino, Osamu},
Date-Modified = {2020-02-05 20:49:27 +0100},
Doi = {10.1103/PhysRevB.91.205111},
Issue = {20},
Journal = {Phys. Rev. B},
@ -12771,7 +12779,7 @@
Numpages = {8},
Pages = {205111},
Publisher = {American Physical Society},
Title = {All-electron GW+Bethe-Salpeter calculations on small molecules},
Title = {All-Electron GW+Bethe-Salpeter Calculations on Small Molecules},
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Volume = {91},
Year = {2015},
@ -12796,6 +12804,7 @@
@article{Cocchi_2015,
Author = {Cocchi, Caterina and Draxl, Claudia},
Date-Modified = {2020-02-05 20:49:54 +0100},
Doi = {10.1103/PhysRevB.92.205105},
Issue = {20},
Journal = {Phys. Rev. B},
@ -12803,7 +12812,7 @@
Numpages = {7},
Pages = {205105},
Publisher = {American Physical Society},
Title = {Bound excitons and many-body effects in x-ray absorption spectra of azobenzene-functionalized self-assembled monolayers},
Title = {Bound Excitons and Many-Body Effects in X-Ray Absorption Spectra of Azobenzene-Functionalized Self-Assembled Monolayers},
Url = {https://link.aps.org/doi/10.1103/PhysRevB.92.205105},
Volume = {92},
Year = {2015},
@ -12828,6 +12837,7 @@
@article{Lastra_2011,
Author = {Garcia-Lastra, J. M. and Thygesen, K. S.},
Date-Modified = {2020-02-05 20:51:55 +0100},
Doi = {10.1103/PhysRevLett.106.187402},
Issue = {18},
Journal = {Phys. Rev. Lett.},
@ -12835,7 +12845,7 @@
Numpages = {4},
Pages = {187402},
Publisher = {American Physical Society},
Title = {Renormalization of Optical Excitations in Molecules near a Metal Surface},
Title = {Renormalization of Optical Excitations in Molecules Near a Metal Surface},
Url = {https://link.aps.org/doi/10.1103/PhysRevLett.106.187402},
Volume = {106},
Year = {2011},
@ -12844,24 +12854,24 @@
@article{Blase_2011b,
Author = {Blase,X. and Attaccalite,C.},
Date-Modified = {2020-01-07 22:23:09 +0100},
Date-Modified = {2020-02-05 20:52:19 +0100},
Doi = {10.1063/1.3655352},
Journal = {Appl. Phys. Lett.},
Number = {17},
Pages = {171909},
Title = {Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach},
Title = {Charge-Transfer Excitations in Molecular Donor-Acceptor Complexes Within the Many-Body Bethe-Salpeter Approach},
Volume = {99},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3655352}}
@article{Baumeier_2012,
Author = {Baumeier, Bj\"{o}rn and Andrienko, Denis and Rohlfing, Michael},
Date-Modified = {2020-01-07 22:21:41 +0100},
Date-Modified = {2020-02-05 20:52:41 +0100},
Doi = {10.1021/ct300311x},
Journal = {J. Chem. Theory Comput.},
Number = {8},
Pages = {2790-2795},
Title = {Frenkel and Charge-Transfer Excitations in Donor--acceptor Complexes from Many-Body Green's Functions Theory},
Title = {Frenkel and Charge-Transfer Excitations in Donor--Acceptor Complexes From Many-Body Green's Functions Theory},
Volume = {8},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1021/ct300311x}}
@ -12884,6 +12894,7 @@
@article{Cudazzo_2013,
Author = {Cudazzo, Pierluigi and Gatti, Matteo and Rubio, Angel and Sottile, Francesco},
Date-Modified = {2020-02-05 20:48:07 +0100},
Doi = {10.1103/PhysRevB.88.195152},
Issue = {19},
Journal = {Phys. Rev. B},
@ -12891,7 +12902,7 @@
Numpages = {5},
Pages = {195152},
Publisher = {American Physical Society},
Title = {Frenkel versus charge-transfer exciton dispersion in molecular crystals},
Title = {Frenkel Versus Charge-Transfer Exciton Dispersion in Molecular Crystals},
Url = {https://link.aps.org/doi/10.1103/PhysRevB.88.195152},
Volume = {88},
Year = {2013},
@ -12900,12 +12911,12 @@
@article{Ziaei_2016,
Author = {Ziaei,Vafa and Bredow,Thomas},
Date-Modified = {2020-01-07 22:23:30 +0100},
Date-Modified = {2020-02-05 20:50:20 +0100},
Doi = {10.1063/1.4966920},
Journal = {J. Chem. Phys.},
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Pages = {174305},
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Volume = {145},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4966920}}
@ -12940,6 +12951,7 @@
@article{Lazzeri_2008,
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Issue = {8},
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@ -12947,7 +12959,7 @@
Numpages = {4},
Pages = {081406},
Publisher = {American Physical Society},
Title = {Impact of the electron-electron correlation on phonon dispersion: Failure of LDA and GGA DFT functionals in graphene and graphite},
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@ -12988,6 +13000,7 @@
@article{Faber_2015,
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Journal = {Phys. Rev. B},
@ -12995,7 +13008,7 @@
Numpages = {9},
Pages = {155109},
Publisher = {American Physical Society},
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@ -13004,6 +13017,7 @@
@article{Montserrat_2016,
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@ -13011,7 +13025,7 @@
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Pages = {100301},
Publisher = {American Physical Society},
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@ -13052,12 +13066,13 @@
@article{Holzer_2019,
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Journal = {J. Chem. Phys.},
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Pages = {214112},
Title = {GW quasiparticle energies of atoms in strong magnetic fields},
Title = {GW Quasiparticle Energies of Atoms in Strong Magnetic Fields},
Url = {https://doi.org/10.1063/1.5093396},
Volume = {150},
Year = {2019},

2
BSE-PES.tex
View File

@ -163,7 +163,7 @@
\begin{document}
\title{Ground-State Potential Energy Surfaces Within the Bethe-Salpeter Formalism: Pros and Cons}
\title{Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Potential Energy Surfaces}
\author{Pierre-Fran\c{c}ois \surname{Loos}}
\email{loos@irsamc.ups-tlse.fr}