231 lines
6.4 KiB
TeX
231 lines
6.4 KiB
TeX
\documentclass[aip,jcp,reprint,noshowkeys]{revtex4-1}
|
|
\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,mhchem,longtable,wrapfig}
|
|
|
|
\usepackage{natbib}
|
|
\usepackage[extra]{tipa}
|
|
\bibliographystyle{achemso}
|
|
\AtBeginDocument{\nocite{achemso-control}}
|
|
\usepackage{mathpazo,libertine}
|
|
|
|
\usepackage{hyperref}
|
|
\hypersetup{
|
|
colorlinks=true,
|
|
linkcolor=blue,
|
|
filecolor=blue,
|
|
urlcolor=blue,
|
|
citecolor=blue
|
|
}
|
|
\newcommand{\alert}[1]{\textcolor{red}{#1}}
|
|
\definecolor{darkgreen}{HTML}{009900}
|
|
\usepackage[normalem]{ulem}
|
|
\newcommand{\titou}[1]{\textcolor{red}{#1}}
|
|
\newcommand{\jt}[1]{\textcolor{purple}{#1}}
|
|
\newcommand{\manu}[1]{\textcolor{darkgreen}{#1}}
|
|
\newcommand{\toto}[1]{\textcolor{brown}{#1}}
|
|
\newcommand{\trashPFL}[1]{\textcolor{red}{\sout{#1}}}
|
|
\newcommand{\trashJT}[1]{\textcolor{purple}{\sout{#1}}}
|
|
\newcommand{\trashMG}[1]{\textcolor{darkgreen}{\sout{#1}}}
|
|
\newcommand{\trashAS}[1]{\textcolor{brown}{\sout{#1}}}
|
|
\newcommand{\MG}[1]{\manu{(\underline{\bf MG}: #1)}}
|
|
\newcommand{\JT}[1]{\juju{(\underline{\bf JT}: #1)}}
|
|
\newcommand{\PFL}[1]{\titou{(\underline{\bf PFL}: #1)}}
|
|
\newcommand{\AS}[1]{\toto{(\underline{\bf TOTO}: #1)}}
|
|
|
|
\usepackage{hyperref}
|
|
\hypersetup{
|
|
colorlinks=true,
|
|
linkcolor=blue,
|
|
filecolor=blue,
|
|
urlcolor=blue,
|
|
citecolor=blue
|
|
}
|
|
\newcommand{\mc}{\multicolumn}
|
|
\newcommand{\fnm}{\footnotemark}
|
|
\newcommand{\fnt}{\footnotetext}
|
|
\newcommand{\tabc}[1]{\multicolumn{1}{c}{#1}}
|
|
\newcommand{\SI}{\textcolor{blue}{supporting information}}
|
|
\newcommand{\QP}{\textsc{quantum package}}
|
|
|
|
% second quantized operators
|
|
\newcommand{\ai}[1]{\hat{a}_{#1}}
|
|
\newcommand{\aic}[1]{\hat{a}^{\dagger}_{#1}}
|
|
|
|
% units
|
|
\newcommand{\IneV}[1]{#1 eV}
|
|
\newcommand{\InAU}[1]{#1 a.u.}
|
|
\newcommand{\InAA}[1]{#1 \AA}
|
|
\newcommand{\kcal}{kcal/mol}
|
|
|
|
% methods
|
|
\newcommand{\D}{\text{D}}
|
|
\newcommand{\T}{\text{T}}
|
|
\newcommand{\Q}{\text{Q}}
|
|
\newcommand{\X}{\text{X}}
|
|
\newcommand{\UEG}{\text{UEG}}
|
|
\newcommand{\HF}{\text{HF}}
|
|
\newcommand{\ROHF}{\text{ROHF}}
|
|
\newcommand{\LDA}{\text{LDA}}
|
|
\newcommand{\PBE}{\text{PBE}}
|
|
\newcommand{\PBEUEG}{\text{PBE-UEG}}
|
|
\newcommand{\PBEot}{\text{PBEot}}
|
|
\newcommand{\FCI}{\text{FCI}}
|
|
\newcommand{\CBS}{\text{CBS}}
|
|
\newcommand{\exFCI}{\text{exFCI}}
|
|
\newcommand{\CCSDT}{\text{CCSD(T)}}
|
|
\newcommand{\lr}{\text{lr}}
|
|
\newcommand{\sr}{\text{sr}}
|
|
|
|
\newcommand{\Ne}{N}
|
|
\newcommand{\NeUp}{\Ne^{\uparrow}}
|
|
\newcommand{\NeDw}{\Ne^{\downarrow}}
|
|
\newcommand{\Nb}{N_{\Bas}}
|
|
\newcommand{\Ng}{N_\text{grid}}
|
|
\newcommand{\nocca}{n_{\text{occ}^{\alpha}}}
|
|
\newcommand{\noccb}{n_{\text{occ}^{\beta}}}
|
|
|
|
\newcommand{\n}[2]{n_{#1}^{#2}}
|
|
\newcommand{\Ec}{E_\text{c}}
|
|
\newcommand{\E}[2]{E_{#1}^{#2}}
|
|
\newcommand{\DE}[2]{\Delta E_{#1}^{#2}}
|
|
\newcommand{\bE}[2]{\Bar{E}_{#1}^{#2}}
|
|
\newcommand{\DbE}[2]{\Delta \Bar{E}_{#1}^{#2}}
|
|
\newcommand{\bEc}[1]{\Bar{E}_\text{c,md}^{#1}}
|
|
\newcommand{\e}[2]{\varepsilon_{#1}^{#2}}
|
|
\newcommand{\be}[2]{\Bar{\varepsilon}_{#1}^{#2}}
|
|
\newcommand{\bec}[1]{\Bar{e}^{#1}}
|
|
\newcommand{\wf}[2]{\Psi_{#1}^{#2}}
|
|
\newcommand{\W}[2]{W_{#1}^{#2}}
|
|
\newcommand{\w}[2]{w_{#1}^{#2}}
|
|
\newcommand{\hn}[2]{\Hat{n}_{#1}^{#2}}
|
|
\newcommand{\rsmu}[2]{\mu_{#1}^{#2}}
|
|
\newcommand{\V}[2]{V_{#1}^{#2}}
|
|
\newcommand{\SO}[2]{\phi_{#1}(\br{#2})}
|
|
|
|
\newcommand{\tX}{\text{X}}
|
|
|
|
\newcommand{\pbeotint}[0]{\be{\text{c,md}}{\sr,\PBEot}(\br{})\,\n{}{}(\br{})}
|
|
\newcommand{\pbeint}[0]{\be{\text{c,md}}{\sr,\PBE}(\br{})\,\n{}{}(\br{})}
|
|
|
|
% basis sets
|
|
\newcommand{\Bas}{\mathcal{B}}
|
|
\newcommand{\BasFC}{\mathcal{A}}
|
|
\newcommand{\FC}{\text{FC}}
|
|
\newcommand{\occ}{\text{occ}}
|
|
\newcommand{\virt}{\text{virt}}
|
|
\newcommand{\val}{\text{val}}
|
|
\newcommand{\Cor}{\mathcal{C}}
|
|
|
|
% operators
|
|
\newcommand{\hT}{\Hat{T}}
|
|
\newcommand{\hWee}[1]{\Hat{W}_\text{ee}^{#1}}
|
|
\newcommand{\updw}{\uparrow\downarrow}
|
|
\newcommand{\f}[2]{f_{#1}^{#2}}
|
|
\newcommand{\Gam}[2]{\Gamma_{#1}^{#2}}
|
|
|
|
% coordinates
|
|
\newcommand{\br}[1]{\mathbf{r}_{#1}}
|
|
\newcommand{\dbr}[1]{d\br{#1}}
|
|
|
|
\newcommand{\ra}{\rightarrow}
|
|
|
|
% frozen core
|
|
\newcommand{\WFC}[2]{\widetilde{W}_{#1}^{#2}}
|
|
\newcommand{\fFC}[2]{\widetilde{f}_{#1}^{#2}}
|
|
\newcommand{\rsmuFC}[2]{\widetilde{\mu}_{#1}^{#2}}
|
|
\newcommand{\tn}[2]{\tilde{n}_{#1}^{#2}}
|
|
\newcommand{\ttn}[2]{\mathring{n}_{#1}^{#2}}
|
|
|
|
|
|
% energies
|
|
\newcommand{\EHF}{E_\text{HF}}
|
|
\newcommand{\EPT}{E_\text{PT2}}
|
|
\newcommand{\EFCI}{E_\text{FCI}}
|
|
\newcommand{\EsCI}{E_\text{sCI}}
|
|
\newcommand{\EDMC}{E_\text{DMC}}
|
|
\newcommand{\EexFCI}{E_\text{exFCI}}
|
|
\newcommand{\EexDMC}{E_\text{exDMC}}
|
|
\newcommand{\Ead}{\Delta E_\text{ad}}
|
|
\newcommand{\Eabs}{\Delta E_\text{abs}}
|
|
\newcommand{\Evert}{\Delta E_\text{vert}}
|
|
|
|
\newcommand{\ex}[4]{$^{#1}#2_{#3}^{#4}$}
|
|
|
|
\newcommand{\pis}{\pi^\star}
|
|
\newcommand{\si}{\sigma}
|
|
\newcommand{\sis}{\sigma^\star}
|
|
|
|
\newcommand{\extrfunc}[0]{\epsilon}
|
|
|
|
|
|
|
|
\newcommand{\ISCD}{Institut des Sciences du Calcul et des Donn\'ees, Sorbonne Universit\'e, Paris, France}
|
|
\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France}
|
|
\newcommand{\LCT}{Laboratoire de Chimie Th\'eorique (UMR 7616), Sorbonne Universit\'e, CNRS, Paris, France}
|
|
|
|
\begin{document}
|
|
|
|
\title{A Density-Based Basis Set Correction for GW Methods}
|
|
|
|
\author{Bath\'elemy Pradines}
|
|
\affiliation{\LCT}
|
|
\affiliation{\ISCD}
|
|
\author{Emmanuel Giner}
|
|
\affiliation{\LCT}
|
|
\author{Anthony Scemama}
|
|
\affiliation{\LCPQ}
|
|
\author{Julien Toulouse}
|
|
\affiliation{\LCT}
|
|
\author{Pierre-Fran\c{c}ois Loos}
|
|
\email[Corresponding author: ]{loos@irsamc.ups-tlse.fr}
|
|
\affiliation{\LCPQ}
|
|
|
|
\begin{abstract}
|
|
%\begin{wrapfigure}[13]{o}[-1.25cm]{0.5\linewidth}
|
|
% \centering
|
|
% \includegraphics[width=\linewidth]{TOC}
|
|
%\end{wrapfigure}
|
|
\end{abstract}
|
|
|
|
\maketitle
|
|
|
|
%%%%%%%%%%%%%%%%%%%%%%%%
|
|
\section{Introduction}
|
|
\label{sec:intro}
|
|
%%%%%%%%%%%%%%%%%%%%%%%%
|
|
|
|
%%%%%%%%%%%%%%%%%%%%%%%%
|
|
\section{Theory}
|
|
\label{sec:theory}
|
|
%%%%%%%%%%%%%%%%%%%%%%%%
|
|
|
|
%%%%%%%%%%%%%%%%%%%%%%%%
|
|
\section{Computational details}
|
|
\label{sec:compdetails}
|
|
%%%%%%%%%%%%%%%%%%%%%%%%
|
|
|
|
%%%%%%%%%%%%%%%%%%%%%%%%
|
|
\section{Results and Discussion}
|
|
\label{sec:res}
|
|
%%%%%%%%%%%%%%%%%%%%%%%%
|
|
|
|
|
|
|
|
%%%%%%%%%%%%%%%%%%%%%%%%
|
|
\section{Conclusion}
|
|
\label{sec:ccl}
|
|
%%%%%%%%%%%%%%%%%%%%%%%%
|
|
|
|
%%%%%%%%%%%%%%%%%%%%%%%%
|
|
%\section*{Supporting Information Available}
|
|
%%%%%%%%%%%%%%%%%%%%%%%%
|
|
|
|
%%%%%%%%%%%%%%%%%%%%%%%%
|
|
\begin{acknowledgements}
|
|
This work was performed using HPC resources from GENCI-TGCC (Grant No.~2018-A0040801738), CALMIP (Toulouse) under allocation 2019-18005 and the Jarvis-Alpha cluster from the \textit{Institut Parisien de Chimie Physique et Th\'eorique}.
|
|
\end{acknowledgements}
|
|
%%%%%%%%%%%%%%%%%%%%%%%%
|
|
|
|
\bibliography{GW-srDFT,GW-srDFT-control}
|
|
|
|
\end{document}
|