From c1c6faabaef0f06fa62b6632bb343695a079656c Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 22 Sep 2020 14:06:39 +0200 Subject: [PATCH] Re-modifs toto --- Response_Letter/ResponseLetter.tex | 131 +---------------------------- 1 file changed, 3 insertions(+), 128 deletions(-) diff --git a/Response_Letter/ResponseLetter.tex b/Response_Letter/ResponseLetter.tex index cff74a1..bb38a08 100644 --- a/Response_Letter/ResponseLetter.tex +++ b/Response_Letter/ResponseLetter.tex @@ -77,6 +77,8 @@ To clarify this point, we have added a sentence to the paper: finite projecting time are smaller than the error bars.'' } +\bibliographystyle{unsrt} +\bibliography{ResponseLetter} %%% REVIEWER 2 %%% \textbf{\large Reviewer \#2} @@ -103,139 +105,12 @@ We have shown that this problem can be alleviated with the here-proposed method We believe that applying the RS-DFT-CIPSI scheme to strongly correlated systems is indeed an interesting topic, but it clearly goes beyond the scope of the present manuscript. -Consequently, we prefer to leave the study RS-DFT-CIPSI trial wave functions on strongly correlated systems for a future study. +Consequently, we prefer to leave the study of RS-DFT-CIPSI trial wave functions on strongly correlated systems for a future work. This has been mentioned in the concluding section of the revised manuscript. } -\bibliographystyle{unsrt} -\bibliography{ResponseLetter} -\end{letter} -\end{document} - - - - - - - - -\documentclass[10pt]{letter} -\usepackage{UPS_letterhead,color,mhchem,mathpazo,ragged2e} -\newcommand{\alert}[1]{\textcolor{red}{#1}} - -\makeatletter -\newenvironment{thebibliography}[1] - {\list{\@biblabel{\@arabic\c@enumiv}}% - {\settowidth\labelwidth{\@biblabel{#1}}% - \leftmargin\labelwidth - \advance\leftmargin\labelsep - \usecounter{enumiv}% - \let\p@enumiv\@empty - \renewcommand\theenumiv{\@arabic\c@enumiv}}% - \sloppy - \clubpenalty4000 - \@clubpenalty \clubpenalty - \widowpenalty4000% - \sfcode`\.\@m} - {\def\@noitemerr - {\@latex@warning{Empty `thebibliography' environment}}% - \endlist} -\newcommand\newblock{\hskip .11em\@plus.33em\@minus.07em} -\makeatother - - -\begin{document} - -\begin{letter}% -{To the Editors of the Journal of Chemical Physics} - -\opening{Dear Editors,} - -\justifying -Please find attached a revised version of the manuscript entitled -{\it ``Taming the fixed-node error in diffusion Monte Carlo via range separation''}. -We would like to thank the reviewers for their constructive comments. -Our detailed responses to their comments can be found below. -For convenience, all modifications and changes are highlighted in red in the revised version of the manuscript. -We hope that you will agree that our manuscript is now suitable for publication in JCP. - -We look forward to hearing from you. - -\closing{Sincerely, the authors.} - -\newpage - -%%% REVIEWER 1 %%% -\noindent \textbf{\large Reviewer \#1} - -It is assumed that the non-variational mixed estimator is used for the -FN-DMC energy. How adequate is the discussion on the error using a -lower energy in this case? Please elaborate this in detail. - -\alert{\textbf{Response:} -The non-variational mixed estimator is not used for the FN-DMC energy -in this work. -We have used the variant of Assaraf, Caffarel and -Khelif\cite{Assaraf_2000} (ref 112 in the paper) of the Stochastic -Reconfiguration (SR) algorithm developped by Hetherington and -Sorella.\cite{Sorella_Hetherington_1984,1998,Sorella_2000} -It is smart algorithm mixing pure diffusion Monte Carlo (PDMC) and DMC -and taking the best of those 2 methods~: the DMC algorithm is stable -at the cost of the introduction of a finite population bias, and the -PDMC algorithm is stabilized by introducing a finite projecting time. -The SR algorithm has 2 limits: with a single walker it falls back to -PDMC, and with an infinite population the DMC is recovered. The mixing -of the 2 methods does not introduce the population control bias of -DMC, and requires a much shorter projecting time than PDMC. In -practice, it is quite easy to reach a regime where the number of -walkers and the projecting time are such that the simulation is -stable, the bias due to the finite projecting time is negligible and -the fluctuations introduced by the projection are small. -} - -\alert{ -To clarify this point, we have added a sentence to the paper: -\quote{ -With such parameters, both the time-step error and the bias due to the -finite projecting time are smaller than the error bars. -} -} - - -%%% REVIEWER 2 %%% -\textbf{\large Reviewer \#2} - - -The only criticism I have is about the examples reported. Despite the -importance of the G1 test set, for which the atomization energies have -been computed, I would like to see an example where the ground state -has a true multi-reference character. Indeed, as the authors pointed out, -the G1 set is only weakly correlated, and RS-DFT-CIPSI does not show its -best performances, and does not pay off. Indeed, in the G1 set, basis-set -effects on the nodal surface quality seem to be more important than the -effect of dealing with a multi-reference wave function. - - -\alert{\textbf{Response:} -We totally agree with the reviewer, CIPSI trial wave functions can -handle very well multi-configurational effects. In cases such as -the G1 set, although the total FN-DMC energies are extremely low the -energy differences are difficult to control, especially for large -systems. This was a limit of the use of CIPSI wave functions for -QMC. Here, we have shown that this gap can be filled with the proposed -method. We believe that using RS-DFT-CIPSI in the context of strongly -correlated systems is indeed an interesting topic, but it goes a bit -beyond the scope of the present manuscript. Of course, we intend to -study RS-DFT-CIPSI trial wave functions on strongly correlated systems -in a near future. -} - - - -\bibliographystyle{unsrt} -\bibliography{ResponseLetter} \end{letter} \end{document}