Cover letter
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Cover_Letter/CNRS_logo.pdf
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Cover_Letter/CNRS_logo.pdf
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Cover_Letter/CoverLetter.tex
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Cover_Letter/CoverLetter.tex
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\documentclass[10pt]{letter}
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\usepackage{UPS_letterhead,xcolor,mhchem,mathpazo,ragged2e}
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\newcommand{\alert}[1]{\textcolor{red}{#1}}
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\definecolor{darkgreen}{HTML}{009900}
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\begin{document}
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\begin{letter}%
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{To the Editors of the Journal of Chemical Theory and Computation}
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\opening{Dear Editors,}
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\justifying
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Please find enclosed our manuscript entitled
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\begin{quote}
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\textit{``A Density-Based Basis Set Correction for GW Methods''},
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\end{quote}
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which we would like you to consider as a Regular Article in the \textit{Journal of Chemical Theory and Computation}.
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This contribution nicely fits in the \textit{``Quantum Electronic Structure''} section.
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One of the most fundamental drawbacks of conventional electron correlation methods is the slow convergence of energies and properties with respect to the one-electron basis set.
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Similar to other electron correlation methods, many-body perturbation theory methods based on Green functions, such as the so-called $GW$ approximation, suffer from the same pathological slow convergence.
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As proposed by Kutzelnigg more than thirty years ago, one can introduce explicitly the interelectronic distance $r_{12}$ to significantly speed up the convergence.
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However, significant computational overheads are introduced by the large auxiliary basis used to resolve three- and four-electron integrals.
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Moreover, to the best of our knowledge, a F12-based correction for $GW$ has not been designed yet.
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In this manuscript, we describe a drastically different approach which combines density-functional theory (DFT) and Green function based methods.
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The present universal, density-based basis set incompleteness correction relies on short-range correlation density functionals from range-separated DFT to estimate the basis set incompleteness error.
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The performance of this density-based correction is illustrated by computing the ionization potentials of molecules of the GW100 test set at the perturbative GW level.
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In particular, we evidence that the present basis set correction significantly speeds up the convergence of ionization potentials for small and larger molecules towards the complete basis set limit.
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We suggest Xavier Blase, Lucia Reining, Timothy Berkelbach, Michel van Setten,Patrick Rinke, Valerio Olevano, Seiichiro Ten-no, Wim Klopper, and David Tew as potential referees.
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This contribution has never been submitted in total nor in parts to any other journal, and has been seen and approved by all authors.
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We look forward to hearing from you.
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\closing{Sincerely, the authors.}
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\end{letter}
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\end{document}
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Cover_Letter/UPS_letterhead.sty
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Cover_Letter/UPS_letterhead.sty
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%ANU etterhead Yves
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%version 1.0 12/06/08
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%need to be improved
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\RequirePackage{graphicx}
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%%%%%%%%%%%%%%%%%%%%% DEFINE USER-SPECIFIC MACROS BELOW %%%%%%%%%%%%%%%%%%%%%
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\def\Who {Pierre-Fran\c{c}ois Loos}
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\def\What {Dr}
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\def\Where {Universit\'e Paul Sabatier}
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\def\Address {Laboratoire de Chimie et Physique Quantiques}
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\def\CityZip {Toulouse, France}
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\def\Email {loos@irsamc.ups-tlse.fr}
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\def\TEL {+33 5 61 55 73 39}
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\def\URL {} % NOTE: use $\sim$ for tilde
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% MARGINS %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\textwidth 6in
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\textheight 9.25in
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\oddsidemargin 0.25in
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\evensidemargin 0.25in
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\topmargin -1.50in
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\longindentation 0.50\textwidth
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\parindent 5ex
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%%%%%%%%%%%%%%%%%%%%%%%%%%% ADDRESS MACRO BELOW %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\address{
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\includegraphics[height=0.7in]{CNRS_logo.pdf} \hspace*{\fill}\includegraphics[height=0.7in]{UPS_logo.pdf}
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\\
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\hrulefill
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\\
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{\small \What~\Who\hspace*{\fill} Telephone:\ \TEL
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\\
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\Where\hspace*{\fill} Email:\ \Email
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\\
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\Address\hspace*{\fill}
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\\
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\CityZip\hspace*{\fill} \URL}
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}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%% OTHER MACROS BELOW %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%\signature{\What~\Who}
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\def\opening#1{\ifx\@empty\fromaddress
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\thispagestyle{firstpage}
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\hspace*{\longindendation}\today\par
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\else \thispagestyle{empty}
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{\centering\fromaddress \vspace{5\parskip} \\
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\today\hspace*{\fill}\par}
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\fi
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\vspace{3\parskip}
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{\raggedright \toname \\ \toaddress \par}\vspace{3\parskip}
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\noindent #1\par\raggedright\parindent 5ex\par
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}
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%I do not know what does the macro below
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%\long\def\closing#1{\par\nobreak\vspace{\parskip}
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%\stopbreaks
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%\noindent
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%\ifx\@empty\fromaddress\else
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%\hspace*{\longindentation}\fi
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%\parbox{\indentedwidth}{\raggedright
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%\ignorespaces #1\vskip .65in
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%\ifx\@empty\fromsig
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%\else \fromsig \fi\strut}
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%\vspace*{\fill}
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% \par}
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Cover_Letter/UPS_logo.pdf
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