diff --git a/Manuscript/si.tex b/Manuscript/si.tex new file mode 100644 index 0000000..717863f --- /dev/null +++ b/Manuscript/si.tex @@ -0,0 +1,138 @@ +%\documentclass[aps,prb,reprint,showkeys,superscriptaddress]{revtex4-1} +\documentclass[aip,jcp,reprint,noshowkeys,superscriptaddress]{revtex4-1} +\usepackage{subcaption} +\usepackage{bm,graphicx,tabularx,array,booktabs,dcolumn,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,siunitx,enumitem} +\usepackage[version=4]{mhchem} +\usepackage[utf8]{inputenc} +\usepackage[T1]{fontenc} +\usepackage{txfonts} +\usepackage[normalem]{ulem} +\usepackage{mleftright} + +\bibliographystyle{achemso} +\AtBeginDocument{\nocite{achemso-control}} + +\usepackage{tikz} +\usetikzlibrary{arrows.meta,positioning,shapes.misc,arrows} + + +\renewcommand{\thepage}{\arabic{page}} +\renewcommand{\thesection}{S\arabic{section}} +\renewcommand{\thesubsection}{S\arabic{section}.\arabic{subsection}} +\renewcommand{\thetable}{S\arabic{table}} +\renewcommand{\thefigure}{S\arabic{figure}} +\renewcommand{\theequation}{S\arabic{equation}} + +%%% Definition of colors for personal remark %%% +\definecolor{hughgreen}{RGB}{100, 0, 140} +\newcommand{\hugh}[1]{\textcolor{hughgreen}{#1}} +\newcommand{\todo}[1]{\textcolor{red}{#1}} +\newcommand{\red}[1]{\textcolor{red}{#1}} +\newcommand{\ant}[1]{\textcolor{orange}{#1}} +\newcommand{\trashant}[1]{\textcolor{orange}{\sout{#1}}} + +\usepackage{titlesec} +\titlespacing\section{10pt plus 2pt minus 2pt}{10pt plus 2pt minus 2pt}{10pt plus 2pt minus 2pt} +\titlespacing\subsection{2pt plus 2pt minus 2pt}{10pt plus 2pt minus 2pt}{5pt plus 2pt minus 2pt} +\titlespacing\subsubsection{2pt plus 2pt minus 2pt}{10pt plus 2pt minus 2pt}{5pt plus 2pt minus 2pt} + +\allowdisplaybreaks + +\usepackage[ + colorlinks=true, + citecolor=blue, + linkcolor=blue, + filecolor=blue, + urlcolor=blue, + breaklinks=true + ]{hyperref} +\urlstyle{same} + +%============================================================% +%%% NEWCOMMANDS %%% +%============================================================% + + +\usepackage{fancyhdr} +\pagestyle{fancy} +\fancyhf{} +\renewcommand{\headrulewidth}{0pt} +\cfoot{S\thepage} + +% Uprights +\newcommand{\e}{\mathrm{e}} +\newcommand{\Eh}{\mathrm{E_h}} +\newcommand{\s}{\mathrm{s}} +\newcommand{\tS}{\mathrm{S}} +\newcommand{\tT}{\mathrm{T}} +\newcommand{\tc}{\text{c}} +\newcommand{\tto}{\text{o}} + +\usepackage{upgreek} +\newcommand{\sigg}{{\upsigma_\textrm{g}}} +\newcommand{\sigu}{{\upsigma_\textrm{u}}} + +\newcommand{\Nbas}{n} +\newcommand{\Ndet}{M} +\newcommand{\Ne}{N} + +% Bold symbols +\newcommand{\bC}{\bm{C}} +\newcommand{\bc}{\bm{c}} +\newcommand{\br}{\bm{r}} +\newcommand{\bx}{\bm{x}} +\newcommand{\bR}{\bm{R}} +\newcommand{\bS}{\bm{S}} + +%%% Matrix %%% +\newcommand{\FC}{F^{\text{C}}} % Core Fock matrix +\newcommand{\FA}{F^{\text{A}}} % Active Fock matrix + +\newcommand{\rt}{\rho} + +% Phantom dash +\newcommand{\hd}{\hphantom{-}} + +% addresses +\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France} + +\begin{document} + +\title{\large A similarity renormalization group approach to Green's function methods} +%\title{Excited states, symmetry breaking, and unphysical solutions in CASSCF theory} +%\title{Characterising state-specific CASSCF theory: Excited states, symmetry breaking, and unphysical solutions} +%\title{Exploring the CASSCF energy landscape: Excited states, symmetry breaking, and unphysical solutions} + +\author{Antoine \surname{Marie}} + \email{amarie@irsamc.ups-tlse.fr} + \affiliation{\LCPQ} + +\author{Pierre-Fran\c{c}ois \surname{Loos}} + \email{loos@irsamc.ups-tlse.fr} + \affiliation{\LCPQ} + +\begin{abstract} +\end{abstract} + +\maketitle +\thispagestyle{fancy} +\linepenalty1000 +\raggedbottom +\onecolumngrid + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\section{SRG-$G_0W_0$, ev$GW$ and SRG-ev$GW$ statistics} +\label{app:appendixA} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%% FIG 1 %%% +\begin{figure*} + \includegraphics[width=\linewidth]{supporting} + \caption{ + Histogram of the errors [with respect to $\Delta$CCSD(T)] for the principal IP of the $GW$50 test set calculated using $G_0W_0$@HF, SRG-$G_0W_0$@HF, ev$GW$, and SRG-ev$GW$. + All calculations are performed with the aug-cc-pVTZ basis. + \label{fig:supporting}} +\end{figure*} +%%% %%% %%% %%% + +\end{document} diff --git a/Manuscript/supporting.pdf b/Manuscript/supporting.pdf new file mode 100644 index 0000000..aef45e6 Binary files /dev/null and b/Manuscript/supporting.pdf differ