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Pierre-Francois Loos 2019-10-23 10:15:47 +02:00
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Manuscript/GW-srDFT.bib
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@ -1,13 +1,46 @@
%% This BibTeX bibliography file was created using BibDesk. %% This BibTeX bibliography file was created using BibDesk.
%% http://bibdesk.sourceforge.net/ %% http://bibdesk.sourceforge.net/
%% Created for Pierre-Francois Loos at 2019-10-14 10:43:41 +0200 %% Created for Pierre-Francois Loos at 2019-10-23 10:10:27 +0200
%% Saved with string encoding Unicode (UTF-8) %% Saved with string encoding Unicode (UTF-8)
@article{Duchemin_2017,
Author = {I. Duchemin and J. Li and X. Blase},
Date-Added = {2019-10-23 10:08:33 +0200},
Date-Modified = {2019-10-23 10:09:31 +0200},
Doi = {10.1021/acs.jctc.6b01215},
Journal = {J. Chem. Theory Comput.},
Pages = {1199},
Title = {Hybrid and Constrained Resolution-of-Identity Techniques for Coulomb Integrals},
Volume = {13},
Year = {2017}}
@article{Rojas_1995,
Author = {H. N. Rojas and R. W. Godby and R. J. Needs},
Date-Added = {2019-10-23 10:03:29 +0200},
Date-Modified = {2019-10-23 10:10:12 +0200},
Doi = {10.1103/PhysRevLett.74.1827},
Journal = {Phys. Rev. Lett.},
Pages = {1827},
Title = {Space-Time Method for Ab Initio Calculations of Self-Energies and Dielectric Response Functions of Solids},
Volume = {74},
Year = {1995}}
@article{Duchemin_2019,
Author = {Ivan Duchemin and Xavier Blase},
Date-Added = {2019-10-23 10:00:45 +0200},
Date-Modified = {2019-10-23 10:01:39 +0200},
Doi = {10.1063/1.5090605},
Journal = {J. Chem. Phys.},
Pages = {174120},
Title = {Separable Resolution-of-the-Identity with All-Electron Gaussian Bases: Application to Cubic-scaling RPA},
Volume = {150},
Year = {2019}}
@article{Weigend_2003a, @article{Weigend_2003a,
Author = {Weigend, Florian and Furche, Filipp and Ahlrichs, Reinhart}, Author = {Weigend, Florian and Furche, Filipp and Ahlrichs, Reinhart},
Date-Added = {2019-10-14 10:42:46 +0200}, Date-Added = {2019-10-14 10:42:46 +0200},

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Manuscript/GW-srDFT.tex
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@ -61,6 +61,7 @@
\newcommand{\Bas}{\mathcal{B}} \newcommand{\Bas}{\mathcal{B}}
\newcommand{\cD}{\mathcal{D}} \newcommand{\cD}{\mathcal{D}}
\newcommand{\Ne}{N} \newcommand{\Ne}{N}
\newcommand{\Nbas}{N_\text{bas}}
% energies % energies
@ -537,6 +538,9 @@ The FC density-based basis set correction~\cite{LooPraSceTouGin-JPCL-19} is used
The {\GOWO} quasiparticle energies have been obtained ``graphically'', \textit{i.e.}, by solving the non-linear, frequency-dependent quasiparticle equation \eqref{eq:QP-G0W0} (without linearization). The {\GOWO} quasiparticle energies have been obtained ``graphically'', \textit{i.e.}, by solving the non-linear, frequency-dependent quasiparticle equation \eqref{eq:QP-G0W0} (without linearization).
Moreover, the infinitesimal $\eta$ in Eq.~\eqref{eq:SigC} has been set to zero. Moreover, the infinitesimal $\eta$ in Eq.~\eqref{eq:SigC} has been set to zero.
Compared to the conventional $\order*{\Nbas^6}$ computational cost of {\GW} (where $\Nbas$ is the number of basis functions), the present basis set correction represents a marginal additional cost as further discussed in Refs.~\onlinecite{LooPraSceTouGin-JPCL-19, GinSceTouLoo-JCP-19}.
Note, however, that the formal $\order*{\Nbas^6}$ cost of {\GW} can be significantly decreased thanks to resolution-of-the-identity techniques \cite{vanSetten_2013, Bruneval_2016, Duchemin_2017} and other tricks. \cite{Rojas_1995, Duchemin_2019}
%%% FIG 1 %%% %%% FIG 1 %%%
\begin{figure*} \begin{figure*}
\includegraphics[width=0.45\linewidth]{IP_G0W0HF_H2O} \includegraphics[width=0.45\linewidth]{IP_G0W0HF_H2O}