diff --git a/Manuscript/Cover_Letter/CNRS_logo.pdf b/Manuscript/Cover_Letter/CNRS_logo.pdf new file mode 100644 index 0000000..954b3f7 Binary files /dev/null and b/Manuscript/Cover_Letter/CNRS_logo.pdf differ diff --git a/Manuscript/Cover_Letter/Cover_Letter.tex b/Manuscript/Cover_Letter/Cover_Letter.tex new file mode 100644 index 0000000..8d0fa15 --- /dev/null +++ b/Manuscript/Cover_Letter/Cover_Letter.tex @@ -0,0 +1,42 @@ +\documentclass[10pt]{letter} +\usepackage{UPS_letterhead,color,mhchem,mathpazo,ragged2e} +\newcommand{\alert}[1]{\textcolor{red}{#1}} + +\begin{document} + +\begin{letter}% +{To the Editors of the The Journal of Physical Chemistry Letters} + +\opening{Dear Editors,} + +\justifying +Please find enclosed our manuscript entitled \textit{``Hierarchy Configuration Interaction: Combining Seniority Number and Excitation Degree''}, +which we would like you to consider as a Letter to the \textit{Journal of Physical Chemistry Letters}. +This contribution nicely fits in the \textit{``Physical Insights into Quantum Phenomena and Function''} subject category. +This contribution has never been submitted in total nor in parts to any other journal, and has been seen and approved by all authors. + +Several quantum chemistry methodologies, including single- and multi-reference configuration interaction (CI) and coupled cluster, +rely on an educated truncation of the full Hilbert space, while trying to keep most of its relevant physics. +From the birth of quantum chemistry and for many decades, most methods have been developed under an \textit{excitation}-based framework, +which are usually successful in weak-correlation regimes, and, importantly, present favourable (polynomial) computational scaling. +Over the past ten years, there has been a growing interest in \textit{seniority}-based methods, +which are more suitable for strong-correlation regimes, even though they display a much steeper (exponential) computational scaling. + +Aiming at recovering the best of both worlds, here we present a novel partitioning of the Hilbert space, \textit{hierarchy} configuration interaction (hCI). +By benchmarking hCI against its excitation- and seniority-based parents and numerically exact results, for a series of challenging molecular systems, +and for several relevant properties, we demonstrate its overall superior convergence. +hCI inherits both the quick recovery of weak correlation and the favourable computational cost from excitation-based CI, +as well as a better account of strong correlation from seniority-based CI. + +Based on the robust performance and appealing features of hCI, we expect our proposed strategy will both inspire further developments within the electronic structure community +and foment exploratory applications to chemically relevant systems. +Because of its novelty and impact, we expect the present study to be of interest to a wide audience within the chemistry and physics communities. +We suggest A, B, C as potential referees. + +We look forward to hearing from you soon. + +\closing{Sincerely,} + + +\end{letter} +\end{document} diff --git a/Manuscript/Cover_Letter/UPS_letterhead.sty b/Manuscript/Cover_Letter/UPS_letterhead.sty new file mode 100644 index 0000000..3f521cb --- /dev/null +++ b/Manuscript/Cover_Letter/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 {Pierre-Fran\c{c}ois Loos} +\def\What {Dr} +\def\Where {Universit\'e Paul Sabatier} +\def\Address {Laboratoire de Chimie et Physique Quantiques} +\def\CityZip {Toulouse, France} +\def\Email {loos@irsamc.ups-tlse.fr} +\def\TEL {+33 5 61 55 73 39} +\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=0.7in]{CNRS_logo.pdf} \hspace*{\fill}\includegraphics[height=0.7in]{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/Manuscript/Cover_Letter/UPS_logo.pdf b/Manuscript/Cover_Letter/UPS_logo.pdf new file mode 100644 index 0000000..ca9ecee Binary files /dev/null and b/Manuscript/Cover_Letter/UPS_logo.pdf differ