SciPost Submission Page

High Efficiency Configuration Space Sampling -- probing the distribution of available states

by Paweł T. Jochym, Jan Łażewski

Submission summary

As Contributors: Paweł Jochym · Jan Łażewski
Preprint link: scipost_202101_00011v2
Date submitted: 2021-04-26 20:27
Submitted by: Jochym, Paweł
Submitted to: SciPost Physics
Academic field: Physics
Specialties:
  • Condensed Matter Physics - Theory
Approaches: Theoretical, Computational

Abstract

Substantial acceleration of research and more efficient utilization of resources can be achieved in modelling investigated phenomena by identifying the limits of system's accessible states instead of tracing the trajectory of its evolution. The proposed strategy uses the Metropolis-Hastings Monte-Carlo sampling of the configuration space probability distribution coupled with physically-motivated prior probability distribution. We demonstrate this general idea by presenting a high performance method of generating configurations for lattice dynamics and other computational solid state physics calculations corresponding to non-zero temperatures. In contrast to the methods based on molecular dynamics, where only a small fraction of obtained data is used, the proposed scheme is distinguished by a considerably higher, reaching even 80%, acceptance ratio and much lower amount of computation required to obtain adequate sampling of the system in thermal equilibrium at non-zero temperature.

Current status:
Editor-in-charge assigned


Author comments upon resubmission

Your reference: scipost_202101_00011v1

Corresponding author: Paweł T. Jochym Address: Institute of Nuclear Physics, Radzikowskiego 152, 31-342 Cracow, Poland email: pawel.jochym@ifj.edu.pl

Title: High Efficiency Configuration Space Sampling - probing the distribution of available states

Authors: Paweł T. Jochym and Jan Łażewski Type: regular article

Dear Dr Attaccalite,

Thank you for arranging the review of our paper. We are glad that criticism of both referees contributed to the improvement of quality of our work. In fact, both referees noticed strong aspects of our idea and highlighted weak points of the presentation causing possible confusion of the reader. None of the key assumptions of the method have been questioned. The second referee went even further and in his summary rating recognized our approach as of the "high validity and significance" and "top originality".

We thank both referees for careful reading of our text and their valuable remarks. We regret a few mistakes and some deficiencies in presentation pointed by the referees. Following their advice we have made substantial revision of the text and figures correcting all mistakes and omissions as well as extending the explanations to make the presentation clearer.

Please find included a detailed response to both referees. We have already submitted an early response to the first review. This initial response is still valid, but we have reformulated it to closely reflect changes we have made in the text.

We have addressed all points raised by the referees, applied all their suggestions and answered all questions. We believe that after these corrections the manuscript is ready for publication in SciPost Physics without delay.

This resubmission includes: - the revised text, - the detailed reply to both referees (submitted as reply on the submission page), - list of changes

Sincerely Yours, Paweł T. Jochym Jan Łażewski

List of changes

Summary of changes in scipost_202101_00011v1/Jochym&Lazewski:
---------------------------------------------------------
In response to the referee reports we made the following changes
in the manuscript:

* The Eq. 5 has been corrected.
* The definition of the method was supplemented and the scope of its applicability was more precisely specified.
* Calculations are extended up to 2000 K.
* Figures 3, 4, 5 and 6 were split to several panels to separate data for different temperatures and increase readability of the contents.
* Imprecise statements in our presentation (like "too wild", "very quick", "hardly visible" etc.) were quantified.
* We have modified the text as recommended by the referees - these changes are described in the replies.
* Minor modifications of the text were made in a few other places in order to improve the reading and to remove some typographical errors.


Reports on this Submission

Report 1 by Bjorn Wehinger on 2021-5-12 (Invited Report)

Report

Referee report for the revised manuscript entitled "High Efficiency Configuration Space Sampling – probing the distribution of available states".

The authors have carefully addressed all my comments in the revised version of the manuscript. The new version of the manuscript properly describes the new method and nicely illustrates its application and limitations to lattice dynamics calculations at finite temperatures.
As I have mentioned in my first report, the idea is highly original and clearly opens a new pathway in the study of thermal properties at finite temperatures applicable to large systems that are difficult to address otherwise.
The revised version of the manuscript fulfills all general acceptance criteria. I believe that it is of great interest to a broad audience and thus recommend publication in SciPost Physics.

I only have a few minor comments:

1. How does the applied temperature adjustment of 90K mentioned for the calculation of phonon life times at a temperature of 600K compare to an estimated correction obtained by "deriving the $C_n$ coefficients from the force constants matrices" as explained in Section 2?

2. Labels in Fig. 5 disagree with description in the figure caption.

  • validity: -
  • significance: -
  • originality: -
  • clarity: -
  • formatting: -
  • grammar: -

Author:  Paweł Jochym  on 2021-05-15

(in reply to Report 1 by Bjorn Wehinger on 2021-05-12)
Category:
answer to question

We would like to thank Dr Wehinger for a quick response and his favourable outlook on our revised manuscript. We are glad that Dr Wehinger found our reply and corrections satisfactory and convincing and would like to immediately address his remaining comments:

1) How does the applied temperature adjustment of 90K mentioned for the calculation of phonon life times at a temperature of 600K compare to an estimated correction obtained by "deriving the $C_n$ coefficients from the force constants matrices" as explained in Section 2?

The temperature correction shown in Fig. 6 is intended only as an illustration that our hypothesis from section 2, that the leading correction to the proposed scheme is a temperature shift, is indeed plausible. The derivation of the correction term from the force-constant matrix requires developing of a self-consistent correction procedure based on the higher order (above quadratic) force constants matrices. We agree that this is a very interesting direction of the future research, but it is beyond the scope of the current paper which is intended to establish a baseline of the core HECSS method to be extended in the future.

2) Labels in Fig. 5 disagree with description in the figure caption.

This unfortunate mistake will be corrected on resubmission.

Paweł T. Jochym Jan Łażewski

Login to report


Comments

Paweł Jochym  on 2021-04-30

Category:
answer to question
reply to objection

Paweł Jochym  on 2021-05-03

The reply to the report of Dr Wehinger is included as a PDF attachment.

Attachment:

reply_2.pdf

Paweł Jochym  on 2021-05-03

The updated reply to the report of the first referee is included as a PDF attachment.

Attachment:

reply_1.pdf

Paweł Jochym  on 2021-05-03