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