204 lines
6.9 KiB
TeX
204 lines
6.9 KiB
TeX
\documentclass[aip,jcp,reprint,noshowkeys]{revtex4-1}
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\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,mhchem,longtable,wrapfig}
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\usepackage{natbib}
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\usepackage[extra]{tipa}
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\bibliographystyle{achemso}
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\AtBeginDocument{\nocite{achemso-control}}
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\usepackage{mathpazo,libertine}
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\usepackage{hyperref}
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\hypersetup{
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colorlinks=true,
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linkcolor=blue,
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filecolor=blue,
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urlcolor=blue,
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citecolor=blue
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}
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\urlstyle{same}
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\newcommand{\alert}[1]{\textcolor{red}{#1}}
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\definecolor{darkgreen}{HTML}{009900}
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\usepackage[normalem]{ulem}
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\newcommand{\titou}[1]{\textcolor{red}{#1}}
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\newcommand{\jt}[1]{\textcolor{purple}{#1}}
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\newcommand{\manu}[1]{\textcolor{darkgreen}{#1}}
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\newcommand{\toto}[1]{\textcolor{brown}{#1}}
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\newcommand{\trashPFL}[1]{\textcolor{red}{\sout{#1}}}
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\newcommand{\trashJT}[1]{\textcolor{purple}{\sout{#1}}}
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\newcommand{\trashMG}[1]{\textcolor{darkgreen}{\sout{#1}}}
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\newcommand{\trashAS}[1]{\textcolor{brown}{\sout{#1}}}
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\newcommand{\MG}[1]{\manu{(\underline{\bf MG}: #1)}}
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\newcommand{\JT}[1]{\juju{(\underline{\bf JT}: #1)}}
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\newcommand{\PFL}[1]{\titou{(\underline{\bf PFL}: #1)}}
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\newcommand{\AS}[1]{\toto{(\underline{\bf TOTO}: #1)}}
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\usepackage{hyperref}
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\hypersetup{
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colorlinks=true,
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linkcolor=blue,
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filecolor=blue,
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urlcolor=blue,
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citecolor=blue
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}
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\newcommand{\mc}{\multicolumn}
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\newcommand{\fnm}{\footnotemark}
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\newcommand{\fnt}{\footnotetext}
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\newcommand{\tabc}[1]{\multicolumn{1}{c}{#1}}
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\newcommand{\SI}{\textcolor{blue}{supporting information}}
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\newcommand{\QP}{\textsc{quantum package}}
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% methods
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\newcommand{\evGW}{ev$GW$}
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\newcommand{\qsGW}{qs$GW$}
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\newcommand{\GOWO}{$G_0W_0$}
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\newcommand{\GW}{$GW$}
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\newcommand{\GnWn}[1]{$G_{#1}W_{#1}$}
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% operators
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\newcommand{\hH}{\Hat{H}}
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% energies
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\newcommand{\Ec}{E_\text{c}}
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\newcommand{\EHF}{E_\text{HF}}
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\newcommand{\EKS}{E_\text{KS}}
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\newcommand{\EcK}{E_\text{c}^\text{Klein}}
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\newcommand{\EcRPA}{E_\text{c}^\text{RPA}}
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\newcommand{\EcGM}{E_\text{c}^\text{GM}}
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\newcommand{\EcMP}{E_c^\text{MP2}}
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\newcommand{\Egap}{E_\text{gap}}
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\newcommand{\IP}{\text{IP}}
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\newcommand{\EA}{\text{EA}}
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\newcommand{\RH}{R_{\ce{H2}}}
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\newcommand{\RF}{R_{\ce{F2}}}
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\newcommand{\RBeO}{R_{\ce{BeO}}}
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% orbital energies
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\newcommand{\nDIIS}{N^\text{DIIS}}
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\newcommand{\maxDIIS}{N_\text{max}^\text{DIIS}}
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\newcommand{\nSat}[1]{N_{#1}^\text{sat}}
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\newcommand{\eSat}[2]{\epsilon_{#1,#2}}
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\newcommand{\e}[1]{\epsilon_{#1}}
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\newcommand{\eHF}[1]{\epsilon^\text{HF}_{#1}}
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\newcommand{\teHF}[1]{\Tilde{\epsilon}^\text{HF}_{#1}}
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\newcommand{\eKS}[1]{\epsilon^\text{KS}_{#1}}
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\newcommand{\eQP}[1]{\epsilon^\text{QP}_{#1}}
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\newcommand{\eGOWO}[1]{\epsilon^\text{\GOWO}_{#1}}
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\newcommand{\eGW}[1]{\epsilon^\text{\GW}_{#1}}
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\newcommand{\eGnWn}[2]{\epsilon^\text{\GnWn{#2}}_{#1}}
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\newcommand{\de}[1]{\Delta\epsilon_{#1}}
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\newcommand{\deHF}[1]{\Delta\epsilon^\text{HF}_{#1}}
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\newcommand{\Om}[1]{\Omega_{#1}}
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\newcommand{\eHOMO}{\epsilon_\text{HOMO}}
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\newcommand{\eLUMO}{\epsilon_\text{LUMO}}
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\newcommand{\HOMO}{\text{HOMO}}
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\newcommand{\LUMO}{\text{LUMO}}
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% Matrix elements
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\newcommand{\A}[1]{A_{#1}}
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\newcommand{\B}[1]{B_{#1}}
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\newcommand{\tA}{\Tilde{A}}
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\newcommand{\tB}{\Tilde{B}}
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\renewcommand{\S}[1]{S_{#1}}
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\newcommand{\G}[1]{G_{#1}}
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\newcommand{\Po}[1]{P_{#1}}
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\newcommand{\W}[1]{W_{#1}}
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\newcommand{\Wc}[1]{W^\text{c}_{#1}}
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\newcommand{\vc}[1]{v_{#1}}
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\newcommand{\SigX}[1]{\Sigma^\text{x}_{#1}}
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\newcommand{\SigC}[1]{\Sigma^\text{c}_{#1}}
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\newcommand{\tSigC}[1]{\Tilde{\Sigma}^\text{c}_{#1}}
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\newcommand{\SigCp}[1]{\Sigma^\text{p}_{#1}}
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\newcommand{\SigCh}[1]{\Sigma^\text{h}_{#1}}
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\newcommand{\SigGW}[1]{\Sigma^\text{\GW}_{#1}}
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\newcommand{\Z}[1]{Z_{#1}}
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% Matrices
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\newcommand{\bG}{\boldsymbol{G}}
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\newcommand{\bW}{\boldsymbol{W}}
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\newcommand{\bvc}{\boldsymbol{v}}
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\newcommand{\bSig}{\boldsymbol{\Sigma}}
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\newcommand{\bSigX}{\boldsymbol{\Sigma}^\text{x}}
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\newcommand{\bSigC}{\boldsymbol{\Sigma}^\text{c}}
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\newcommand{\bSigGW}{\boldsymbol{\Sigma}^\text{\GW}}
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\newcommand{\be}{\boldsymbol{\epsilon}}
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\newcommand{\bDelta}{\boldsymbol{\Delta}}
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\newcommand{\beHF}{\boldsymbol{\epsilon}^\text{HF}}
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\newcommand{\beGW}{\boldsymbol{\epsilon}^\text{\GW}}
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\newcommand{\beGnWn}[1]{\boldsymbol{\epsilon}^\text{\GnWn{#1}}}
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\newcommand{\bdeGnWn}[1]{\Delta\boldsymbol{\epsilon}^\text{\GnWn{#1}}}
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\newcommand{\bde}{\boldsymbol{\Delta\epsilon}}
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\newcommand{\bdeHF}{\boldsymbol{\Delta\epsilon}^\text{HF}}
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\newcommand{\bdeGW}{\boldsymbol{\Delta\epsilon}^\text{GW}}
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\newcommand{\bOm}{\boldsymbol{\Omega}}
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\newcommand{\bA}{\boldsymbol{A}}
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\newcommand{\bB}{\boldsymbol{B}}
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\newcommand{\bX}{\boldsymbol{X}}
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\newcommand{\bY}{\boldsymbol{Y}}
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\newcommand{\bZ}{\boldsymbol{Z}}
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\newcommand{\fc}{f_\text{c}}
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\newcommand{\Vc}{V_\text{c}}
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\newcommand{\MO}[1]{\phi_{#1}}
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% coordinates
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\newcommand{\br}[1]{\mathbf{r}_{#1}}
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\renewcommand{\b}[1]{\mathbf{#1}}
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\renewcommand{\d}{\text{d}}
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\newcommand{\dbr}[1]{d\br{#1}}
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\renewcommand{\bra}[1]{\ensuremath{\langle #1 \vert}}
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\renewcommand{\ket}[1]{\ensuremath{\vert #1 \rangle}}
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\renewcommand{\braket}[2]{\ensuremath{\langle #1 \vert #2 \rangle}}
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\newcommand{\ISCD}{Institut des Sciences du Calcul et des Donn\'ees, Sorbonne Universit\'e, Paris, France}
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\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France}
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\newcommand{\LCT}{Laboratoire de Chimie Th\'eorique (UMR 7616), Sorbonne Universit\'e, CNRS, Paris, France}
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\begin{document}
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\title{Supplementary Materials for ``A Density-Based Basis Set Correction for GW Methods''}
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\author{Pierre-Fran\c{c}ois Loos}
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\email[Corresponding author: ]{loos@irsamc.ups-tlse.fr}
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\affiliation{\LCPQ}
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\author{Bath\'elemy Pradines}
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\affiliation{\LCT}
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\affiliation{\ISCD}
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\author{Anthony Scemama}
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\affiliation{\LCPQ}
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\author{Emmanuel Giner}
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\affiliation{\LCT}
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\author{Julien Toulouse}
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\email[Corresponding author: ]{toulouse@lct.jussieu.fr}
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\affiliation{\LCT}
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\begin{abstract}
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\end{abstract}
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\maketitle
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\begin{figure*}
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\includegraphics[width=\linewidth]{IP_G0W0HF}
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\caption{
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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.
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The thick black line represents the CBS value obtained by extrapolation with the three largest basis sets.
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\label{fig:IP_G0W0HF}
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}
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\end{figure*}
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\begin{figure*}
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\includegraphics[width=\linewidth]{IP_G0W0PBE0}
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\caption{
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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.
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The thick black line represents the CBS value obtained by extrapolation with the three largest basis sets.
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\label{fig:IP_G0W0HF}
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}
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\end{figure*}
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\bibliography{../GW-srDFT,../GW-srDFT-control,../biblio}
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\end{document}
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