loos/CCvsMBPT
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

more refs

Browse Source
This commit is contained in:
Pierre-Francois Loos 2022-10-11 13:38:03 +02:00
parent 64d37694ed
commit e6f39cb60c
2 changed files with 47 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

46
CCvsMBPT.bib
View File

@ -1,13 +1,57 @@
%% This BibTeX bibliography file was created using BibDesk.
%% http://bibdesk.sourceforge.net/
%% Created for Pierre-Francois Loos at 2022-10-11 12:06:57 +0200
%% Created for Pierre-Francois Loos at 2022-10-11 13:30:09 +0200
%% Saved with string encoding Unicode (UTF-8)
@article{Caylak_2021,
author = {{\c C}aylak, Onur and Baumeier, Bj{\"o}rn},
date-added = {2022-10-11 13:29:42 +0200},
date-modified = {2022-10-11 13:30:08 +0200},
doi = {10.1021/acs.jctc.0c01099},
journal = {J. Chem. Theory Comput.},
number = {2},
pages = {879-888},
title = {Excited-State Geometry Optimization of Small Molecules with Many-Body Green's Functions Theory},
volume = {17},
year = {2021},
bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.0c01099}}
@article{IsmailBeigi_2003,
author = {Ismail-Beigi, Sohrab and Louie, Steven G.},
date-added = {2022-10-11 13:28:50 +0200},
date-modified = {2022-10-11 13:29:10 +0200},
doi = {10.1103/PhysRevLett.90.076401},
issue = {7},
journal = {Phys. Rev. Lett.},
month = {Feb},
numpages = {4},
pages = {076401},
publisher = {American Physical Society},
title = {Excited-State Forces within a First-Principles Green's Function Formalism},
url = {https://link.aps.org/doi/10.1103/PhysRevLett.90.076401},
volume = {90},
year = {2003},
bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.90.076401},
bdsk-url-2 = {https://doi.org/10.1103/PhysRevLett.90.076401}}
@article{Knysh_2022,
author = {Knysh,Iryna and Duchemin,Ivan and Blase,X. and Jacquemin,Denis M.},
date-added = {2022-10-11 13:26:25 +0200},
date-modified = {2022-10-11 13:26:41 +0200},
doi = {10.1063/5.0121121},
journal = {J. Chem. Phys.},
number = {ja},
pages = {null},
title = {Modelling of excited state potential energy surfaces with the Bethe−Salpeter equation formalism: The 4-(dimethylamino)benzonitrile twist},
volume = {0},
year = {0},
bdsk-url-1 = {https://doi.org/10.1063/5.0121121}}
@article{Loos_2022,
author = {Loos,Pierre-Fran{\c c}ois and Romaniello,Pina},
date-added = {2022-10-11 10:48:31 +0200},

4
CCvsMBPT.tex
View File

@ -428,7 +428,7 @@ At the CCSD level, for example, this is achieved by performing IP-EOM-CCSD (up t
(An extended version of STEOM-CC has been proposed where the EOM treatment is pushed up to 2h2p. \cite{Nooijen_2000})
Following the same philosophy, in BSE@$GW$, one performs first a $GW$ calculation (which corresponds to an approximate and simultaneous treatment of the IP and EA sectors up to 2h1p and 2p1h \cite{Lange_2018,Monino_2022}) in order to renormalize the one-electron energies (see Sec.~\ref{sec:GW} for more details).
Then, a static BSE calculation is performed in the 1h1p sector with a two-body term dressed with correlation stemming from $GW$.
The dynamical version of BSE [where the BSE kernel is explicitly treated as frequency-dependent in Eq.~\eqref{eq:BSE}] takes partially into account the 2h2p configurations. \cite{Strinati_1988,Rohlfing_2000,Romaniello_2009b,Loos_2020h,Authier_2020,Bintrim_2022}
The dynamical version of BSE [where the BSE kernel is explicitly treated as frequency-dependent in Eq.~\eqref{eq:BSE}] takes partially into account the 2h2p configurations. \cite{Strinati_1980,Strinati_1982,Strinati_1984,Strinati_1988,Rohlfing_2000,Romaniello_2009b,Loos_2020h,Authier_2020,Monino_2021,Bintrim_2022}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\section{Connection between $GW$ and CC}
@ -722,7 +722,7 @@ The $G_0W_0$ quasiparticle energies can be easily obtained via the procedure des
Here, we have unveiled exact similarities between many-body perturbation and CC theories at the ground- and excited-state levels.
The conventional and CC-based versions of the BSE and $GW$ schemes that we have described in the present work have been implemented in the electronic structure package QuAcK \cite{QuAcK} (available at \url{https://github.com/pfloos/QuAcK}) with which we have numerically checked these exact equivalences.
Similitudes between BSE@$GW$ and STEOM-CC have been put forward.
We hope that the present work may provide a path for the computation of ground- and excited-state properties (such as nuclear gradients) within the $GW$ and BSE frameworks, and broaden the applicability of Green's function methods in the molecular electronic structure community and beyond.
We hope that the present work may provide a path for the computation of ground- and excited-state properties (such as nuclear gradients) within the $GW$ \cite{Lazzeri_2008,Faber_2011b,Yin_2013,Montserrat_2016,Zhenglu_2019} and BSE \cite{IsmailBeigi_2003,Caylak_2021,Knysh_2022} frameworks, and broaden the applicability of Green's function methods in the molecular electronic structure community and beyond.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%\section*{Supplementary Material}