\documentclass[aip,jcp,reprint,onecolumn,noshowkeys,superscriptaddress]{revtex4-1} \usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,longtable,wrapfig,txfonts,siunitx} \usepackage[version=4]{mhchem} \usepackage[utf8]{inputenc} \usepackage[T1]{fontenc} \usepackage{txfonts} \usepackage{siunitx} \usepackage{soul} \DeclareSIUnit[number-unit-product = {\,}] \cal{cal} \DeclareSIUnit\kcal{\kilo\cal} \newcommand{\kcalmol}{\si{\kcal\per\mole}} \usepackage[ colorlinks=true, citecolor=blue, breaklinks=true ]{hyperref} \urlstyle{same} \usepackage[normalem]{ulem} % methods \newcommand{\GW}{\text{$GW$}} \newcommand{\evGW}{ev$GW$} \newcommand{\qsGW}{qs$GW$} \newcommand{\GOWO}{$G_0W_0$} \newcommand{\Hxc}{\text{Hxc}} \newcommand{\xc}{\text{xc}} \newcommand{\Ha}{\text{H}} \newcommand{\co}{\text{c}} \newcommand{\x}{\text{x}} \newcommand{\KS}{\text{KS}} \newcommand{\HF}{\text{HF}} \newcommand{\RPA}{\text{RPA}} % orbital energies \newcommand{\eps}[2]{\epsilon_{#1}^{#2}} \newcommand{\reps}[2]{\Tilde{\epsilon}_{#1}^{#2}} \newcommand{\Om}[2]{\Omega_{#1}^{#2}} \newcommand{\RHH}{R_{\ce{H-H}}} % addresses \newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France} \begin{document} \title{Supporting Information for ``Unphysical Discontinuities, Intruder States and Regularization in $GW$ Methods''} \author{Enzo \surname{Monino}} \affiliation{\LCPQ} \author{Pierre-Fran\c{c}ois \surname{Loos}} \email{loos@irsamc.ups-tlse.fr} \affiliation{\LCPQ} \maketitle %%%%%%%%%%%%%%%%%%%%%%%% \section{Energy differences} %%%%%%%%%%%%%%%%%%%%%%%% \subsection{$\eta$ shift} \begin{figure} \includegraphics[width=0.6\linewidth]{eta_0_1} \caption{Difference between non-regularized and regularized quasiparticle energies $\eps{p}{\GW}-\reps{p}{\GW}$ computed with $\eta = 0.1$ as functions of the internuclear distance $\RHH$ (in \si{\angstrom}) of \ce{H2} at the {\GOWO}@HF/6-31G level. } \end{figure} \begin{figure} \includegraphics[width=0.6\linewidth]{eta_1} \caption{Difference between non-regularized and regularized quasiparticle energies $\eps{p}{\GW}-\reps{p}{\GW}$ computed with $\eta = 1$ as functions of the internuclear distance $\RHH$ (in \si{\angstrom}) of \ce{H2} at the {\GOWO}@HF/6-31G level. } \end{figure} \begin{figure} \includegraphics[width=0.6\linewidth]{eta_10} \caption{Difference between non-regularized and regularized quasiparticle energies $\eps{p}{\GW}-\reps{p}{\GW}$ computed with $\eta = 10$ as functions of the internuclear distance $\RHH$ (in \si{\angstrom}) of \ce{H2} at the {\GOWO}@HF/6-31G level. } \end{figure} \subsection{$\kappa$ shift} \begin{figure} \includegraphics[width=0.6\linewidth]{kappa_0_1} \caption{Difference between non-regularized and regularized quasiparticle energies $\eps{p}{\GW}-\reps{p}{\GW}$ computed with $\kappa = 0.1$ as functions of the internuclear distance $\RHH$ (in \si{\angstrom}) of \ce{H2} at the {\GOWO}@HF/6-31G level. } \end{figure} \begin{figure} \includegraphics[width=0.6\linewidth]{kappa_10} \caption{Difference between non-regularized and regularized quasiparticle energies $\eps{p}{\GW}-\reps{p}{\GW}$ computed with $\kappa = 10$ as functions of the internuclear distance $\RHH$ (in \si{\angstrom}) of \ce{H2} at the {\GOWO}@HF/6-31G level. } \end{figure} %%%%%%%%%%%%%%%%%%%%%%%% \bibliography{ufGW} %%%%%%%%%%%%%%%%%%%%%%%% \end{document}