diff --git a/Cover_Letter/CNRS_logo.pdf b/Cover_Letter/CNRS_logo.pdf new file mode 100644 index 0000000..954b3f7 Binary files /dev/null and b/Cover_Letter/CNRS_logo.pdf differ diff --git a/Cover_Letter/CoverLetter.tex b/Cover_Letter/CoverLetter.tex new file mode 100644 index 0000000..ec66ff9 --- /dev/null +++ b/Cover_Letter/CoverLetter.tex @@ -0,0 +1,41 @@ +\documentclass[10pt]{letter} +\usepackage{UPS_letterhead,xcolor,mhchem,mathpazo,ragged2e} +\newcommand{\alert}[1]{\textcolor{red}{#1}} +\definecolor{darkgreen}{HTML}{009900} + + +\begin{document} + +\begin{letter}% +{To the Editors of the Journal of Chemical Physics} + +\opening{Dear Editors,} + +\justifying +Please find enclosed our manuscript entitled \textit{``Dynamical Kernels for Optical Excitations''}, which we would like you to consider as a Regular Article in the \textit{Journal of Chemical Physics}. +This contribution fits nicely in the section \textit{``Theoretical Methods and Algorithms''}. +This contribution has never been submitted in total nor in parts to any other journal, and has been seen and approved by all authors. + +In the present manuscript, we discuss, in a pedagogical way, the physics of dynamical (i.e., frequency-dependent) kernels for the computation of optical excitations within linear response theory. +In particular, we consider three dynamical kernels, namely i) an a priori built kernel inspired by the dressed TD-DFT kernel of Maitra and coworkers, ii) the dynamical kernel stemming from the BSE formalism derived originally by Strinati, and iii) the second-order BSE kernel derived first by the group of Weitao Yang. +The principal take-home message of the present paper is that dynamical kernels have much more to give that one would think. +In more scientific terms, dynamical kernels can provide, thanks to their frequency-dependent nature, additional excitations that can be associated to higher-order excitations (such as the infamous double excitations). +However, they sometimes give too much, and generate spurious excitations, i.e., excitation which does not corresponds to any physical excited state. +Using a simple two-model system, prototypical examples of valence, charge-transfer, and Rydberg excitations are studied. +From these, we have observed that, overall, the dynamical correction usually improves the static excitation energies, and that, if one has no interest in double excitations, a perturbative treatment is an excellent alternative to a non-linear resolution of the dynamical equations. + +We expect this work to be of interest to a wide audience within the chemistry and physics communities. +We suggest Paola Gori-Giorgi, Neepa Maitra, Valerio Olevano, Patrick Rinke, Weitao Yang, Michael Rohlfing, and Lucia Reining as potential referees. +We look forward to hearing from you soon. + +\closing{Sincerely, the authors.} + + +\end{letter} +\end{document} + + + + + + diff --git a/Cover_Letter/UPS_letterhead.sty b/Cover_Letter/UPS_letterhead.sty new file mode 100644 index 0000000..2e5f5bb --- /dev/null +++ b/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/Cover_Letter/UPS_logo.pdf b/Cover_Letter/UPS_logo.pdf new file mode 100644 index 0000000..ca9ecee Binary files /dev/null and b/Cover_Letter/UPS_logo.pdf differ