Re-modifs toto
This commit is contained in:
parent
13878734b8
commit
c1c6faabae
|
@ -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}
|
||||
|
||||
|
|
Loading…
Reference in New Issue