diff --git a/CoverLetter/CNRS_logo.pdf b/CoverLetter/CNRS_logo.pdf new file mode 100644 index 0000000..954b3f7 Binary files /dev/null and b/CoverLetter/CNRS_logo.pdf differ diff --git a/CoverLetter/CoverLetter.tex b/CoverLetter/CoverLetter.tex new file mode 100644 index 0000000..606cfec --- /dev/null +++ b/CoverLetter/CoverLetter.tex @@ -0,0 +1,36 @@ +\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} diff --git a/CoverLetter/UPS_letterhead.sty b/CoverLetter/UPS_letterhead.sty new file mode 100644 index 0000000..0923ba1 --- /dev/null +++ b/CoverLetter/UPS_letterhead.sty @@ -0,0 +1,70 @@ +%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} diff --git a/CoverLetter/UPS_logo.pdf b/CoverLetter/UPS_logo.pdf new file mode 100644 index 0000000..ca9ecee Binary files /dev/null and b/CoverLetter/UPS_logo.pdf differ