PTEROSOR/BSEdyn
10
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

done with removing full

Browse Source
This commit is contained in:
Pierre-Francois Loos 2020-07-22 15:32:32 +02:00
parent ef219c6753
commit bad32fe5c9
1 changed files with 3 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
BSEdyn.tex
View File

@ -741,7 +741,8 @@ The $GW$ calculations performed to obtain the screened Coulomb operator and the
Perturbative $GW$ (or {\GOWO}) \cite{Hybertsen_1985a, Hybertsen_1986} quasiparticle energies are employed as starting points to compute the BSE neutral excitations. Perturbative $GW$ (or {\GOWO}) \cite{Hybertsen_1985a, Hybertsen_1986} quasiparticle energies are employed as starting points to compute the BSE neutral excitations.
These quasiparticle energies are obtained by linearizing the frequency-dependent quasiparticle equation, and the entire set of orbitals is corrected. These quasiparticle energies are obtained by linearizing the frequency-dependent quasiparticle equation, and the entire set of orbitals is corrected.
Further details about our implementation of {\GOWO} can be found in Refs.~\onlinecite{Loos_2018b,Veril_2018}. Further details about our implementation of {\GOWO} can be found in Refs.~\onlinecite{Loos_2018b,Veril_2018}.
\titou{Comment on evGW.} Note that, for the present (small) molecular systems, {\GOWO}@HF and ev$GW$@HF yield similar quasiparticle energies.
Moreover, {\GOWO} allows to avoid rather laborious iterations as well as the significant additional computational effort of ev$GW$.
As one-electron basis sets, we employ the augmented Dunning family (aug-cc-pVXZ) defined with cartesian Gaussian functions. As one-electron basis sets, we employ the augmented Dunning family (aug-cc-pVXZ) defined with cartesian Gaussian functions.
Finally, the infinitesimal $\eta$ is set to $100$ meV for all calculations. Finally, the infinitesimal $\eta$ is set to $100$ meV for all calculations.
@ -1072,6 +1073,7 @@ PFL thanks the European Research Council (ERC) under the European Union's Horizo
This work was performed using HPC resources from GENCI-TGCC (Grant No.~2019-A0060801738) and CALMIP (Toulouse) under allocation 2020-18005. This work was performed using HPC resources from GENCI-TGCC (Grant No.~2019-A0060801738) and CALMIP (Toulouse) under allocation 2020-18005.
Funding from the \textit{``Centre National de la Recherche Scientifique''} is acknowledged. Funding from the \textit{``Centre National de la Recherche Scientifique''} is acknowledged.
This study has been (partially) supported through the EUR grant NanoX No.~ANR-17-EURE-0009 in the framework of the \textit{``Programme des Investissements d'Avenir''.} This study has been (partially) supported through the EUR grant NanoX No.~ANR-17-EURE-0009 in the framework of the \textit{``Programme des Investissements d'Avenir''.}
\titou{The authors would like to thank Elisa Rebolini for insightful discussions.}
%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%
\section*{Data availability} \section*{Data availability}