srDFT_GW/Manuscript/SI/GW-srDFT-SI.tex
2019-10-09 15:03:12 +02:00

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\newcommand{\fnt}{\footnotetext}
\newcommand{\tabc}[1]{\multicolumn{1}{c}{#1}}
\newcommand{\SI}{\textcolor{blue}{supporting information}}
\newcommand{\QP}{\textsc{quantum package}}
% methods
\newcommand{\evGW}{ev$GW$}
\newcommand{\qsGW}{qs$GW$}
\newcommand{\GOWO}{$G_0W_0$}
\newcommand{\GW}{$GW$}
\newcommand{\GnWn}[1]{$G_{#1}W_{#1}$}
% operators
\newcommand{\hH}{\Hat{H}}
% energies
\newcommand{\Ec}{E_\text{c}}
\newcommand{\EHF}{E_\text{HF}}
\newcommand{\EKS}{E_\text{KS}}
\newcommand{\EcK}{E_\text{c}^\text{Klein}}
\newcommand{\EcRPA}{E_\text{c}^\text{RPA}}
\newcommand{\EcGM}{E_\text{c}^\text{GM}}
\newcommand{\EcMP}{E_c^\text{MP2}}
\newcommand{\Egap}{E_\text{gap}}
\newcommand{\IP}{\text{IP}}
\newcommand{\EA}{\text{EA}}
\newcommand{\RH}{R_{\ce{H2}}}
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% orbital energies
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% Matrix elements
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\newcommand{\SigCh}[1]{\Sigma^\text{h}_{#1}}
\newcommand{\SigGW}[1]{\Sigma^\text{\GW}_{#1}}
\newcommand{\Z}[1]{Z_{#1}}
% Matrices
\newcommand{\bG}{\boldsymbol{G}}
\newcommand{\bW}{\boldsymbol{W}}
\newcommand{\bvc}{\boldsymbol{v}}
\newcommand{\bSig}{\boldsymbol{\Sigma}}
\newcommand{\bSigX}{\boldsymbol{\Sigma}^\text{x}}
\newcommand{\bSigC}{\boldsymbol{\Sigma}^\text{c}}
\newcommand{\bSigGW}{\boldsymbol{\Sigma}^\text{\GW}}
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% coordinates
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\newcommand{\LCT}{Laboratoire de Chimie Th\'eorique (UMR 7616), Sorbonne Universit\'e, CNRS, Paris, France}
\begin{document}
\title{Supplementary Materials for ``A Density-Based Basis Set Correction for GW Methods''}
\author{Pierre-Fran\c{c}ois Loos}
\email[Corresponding author: ]{loos@irsamc.ups-tlse.fr}
\affiliation{\LCPQ}
\author{Bath\'elemy Pradines}
\affiliation{\LCT}
\affiliation{\ISCD}
\author{Anthony Scemama}
\affiliation{\LCPQ}
\author{Emmanuel Giner}
\affiliation{\LCT}
\author{Julien Toulouse}
\email[Corresponding author: ]{toulouse@lct.jussieu.fr}
\affiliation{\LCT}
\begin{abstract}
\end{abstract}
\maketitle
\begin{figure*}
\includegraphics[width=\linewidth]{IP_G0W0HF}
\caption{
IPs (in eV) computed at the {\GOWO}@HF (black circles), {\GOWO}@HF+srLDA (red squares) and {\GOWO}@HF+srPBE (blue diamonds) levels of theory with increasingly large Dunning's basis sets (cc-pVDZ, cc-pVTZ, cc-pVQZ and cc-pV5Z) for the 20 smallest molecules of the GW100 set.
The thick black line represents the CBS value obtained by extrapolation with the three largest basis sets.
\label{fig:IP_G0W0HF}
}
\end{figure*}
\begin{figure*}
\includegraphics[width=\linewidth]{IP_G0W0PBE0}
\caption{
IPs (in eV) computed at the {\GOWO}@PBE0 (black circles), {\GOWO}@PBE0+srLDA (red squares) and {\GOWO}@PBE0+srPBE (blue diamonds) levels of theory with increasingly large Dunning's basis sets (cc-pVDZ, cc-pVTZ, cc-pVQZ and cc-pV5Z) for the 20 smallest molecules of the GW100 set.
The thick black line represents the CBS value obtained by extrapolation with the three largest basis sets.
\label{fig:IP_G0W0HF}
}
\end{figure*}
\bibliography{../GW-srDFT,../GW-srDFT-control,../biblio}
\end{document}