Cover Letter

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Anthony Scemama 2020-08-23 18:04:32 +02:00
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\documentclass[10pt]{letter}
\usepackage{UPS_letterhead,color}
\newcommand{\alert}[1]{\textcolor{red}{#1}}
\begin{document}
\begin{letter}%
{To the Editors of the Journal of Chemical Physics, Special Topic on Frontiers of Stochastic Electronic Structure Calculations (K. Jordan, M. Morales, L. Shulenburger and L.
Wagner)}
\opening{Dear Editors,}
Please find attached a manuscript entitled
``Taming the fixed-node error in diffusion Monte Carlo via range separation'', which
we would like to submit as an invited article in the \textit{Journal of Chemical Physics} for the JCP Special Topic on Frontiers of Stochastic Electronic Structure Calculations.
In this manuscript, we combine range-separated density functional theory (RS-DFT) and
selected configuration interaction using the CIPSI algorithm to build
multi-determinant trial wave functions for diffusion Monte Carlo calculations.
Compared to conventional CIPSI wave functions, we are able to reduce by several
orders of magnitude the number of determinants of the CI expansion, and we can
obtain fixed-node DMC energies lower than the DMC energy obtained with the full
CI trial wave function within the same basis set. Benchmarks calculations have shown
that the proposed scheme can provide a mean absolute error of 2~kcal/mol on the
atomization energies of the 55 molecules of the Gaussian-1 set with a
reproducible protocol.
Because of the large potential impact of our work, we expect it to be of great
interest to a wide audience within the electronic structure community.
We suggest Lubos Mitas, Andrea Zen, Seiichiro Ten-no, Michele Casula, Matus
Dubecky, Manolo Per, Sandeep Sharma, and Eric Neuscamman as potential referees.
We look forward to hearing from you soon.
\closing{Sincerely, the authors.}
\end{letter}
\end{document}

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%ANU etterhead Yves
%version 1.0 12/06/08
%need to be improved
\RequirePackage{graphicx}
%%%%%%%%%%%%%%%%%%%%% DEFINE USER-SPECIFIC MACROS BELOW %%%%%%%%%%%%%%%%%%%%%
\def\Who {Anthony Scemama}
\def\What {Dr}
\def\Where {Universit\'e Paul Sabatier}
\def\Address {Laboratoire de Chimie et Physique Quantiques}
\def\CityZip {Toulouse, France}
\def\Email {scemama@irsamc.ups-tlse.fr}
\def\TEL {+33 5 61 55 60 65}
\def\URL {} % NOTE: use $\sim$ for tilde
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% MARGINS %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\textwidth 6in
\textheight 9.25in
\oddsidemargin 0.25in
\evensidemargin 0.25in
\topmargin -1.50in
\longindentation 0.50\textwidth
\parindent 5ex
%%%%%%%%%%%%%%%%%%%%%%%%%%% ADDRESS MACRO BELOW %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\address{
\includegraphics[height=1in]{CNRS_logo.pdf} \hspace*{\fill}\includegraphics[height=1in]{UPS_logo.pdf}
\\
\hrulefill
\\
{\small \What~\Who\hspace*{\fill} Telephone:\ \TEL
\\
\Where\hspace*{\fill} Email:\ \Email
\\
\Address\hspace*{\fill}
\\
\CityZip\hspace*{\fill} \URL}
}
%%%%%%%%%%%%%%%%%%%%%%%%%%%% OTHER MACROS BELOW %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%\signature{\What~\Who}
\def\opening#1{\ifx\@empty\fromaddress
\thispagestyle{firstpage}
\hspace*{\longindendation}\today\par
\else \thispagestyle{empty}
{\centering\fromaddress \vspace{5\parskip} \\
\today\hspace*{\fill}\par}
\fi
\vspace{3\parskip}
{\raggedright \toname \\ \toaddress \par}\vspace{3\parskip}
\noindent #1\par\raggedright\parindent 5ex\par
}
%I do not know what does the macro below
%\long\def\closing#1{\par\nobreak\vspace{\parskip}
%\stopbreaks
%\noindent
%\ifx\@empty\fromaddress\else
%\hspace*{\longindentation}\fi
%\parbox{\indentedwidth}{\raggedright
%\ignorespaces #1\vskip .65in
%\ifx\@empty\fromsig
%\else \fromsig \fi\strut}
%\vspace*{\fill}
% \par}

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