Bulletin of the American Physical Society
APS March Meeting 2021
Volume 66, Number 1
Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA
Session V22: Computational Methods for Statistical Mechanics: Advances and Applications - II
3:00 PM–6:00 PM,
Thursday, March 18, 2021
Sponsoring
Units:
DCOMP GSNP
Chair: Alfred Farris, Emory University
Abstract: V22.00004 : Non-Reversible Monte Carlo Simulations of Long-Range Interacting Molecular Systems
4:00 PM–4:12 PM
Live
Presenter:
Philipp Hoellmer
(University of Bonn)
Authors:
Philipp Hoellmer
(University of Bonn)
Liang Qin
(École normale supérieure)
Michael F. Faulkner
(University of Bristol)
A. C. Maggs
(ESPCI Paris)
Werner Krauth
(École normale supérieure)
We introduce our open-source JeLLyFysh (JF) application that implements ECMC in a general way [1] by demonstrating number of worked out molecular-simulation examples that include, e.g., liquid water. We then highlight recent improvements of the application and ECMC itself. This includes, in particular, the concept of fast sequential Markov chains where ECMC's direction of motion is sequentially chosen from a set [2]. Choosing a large direction set leads to much shorter mixing times of the rotational degree of freedom, and may thus greatly accelerate ECMC simulations of molecular systems.
[1] P. Höllmer, L. Qin, M. F. Faulkner, A. C. Maggs, and W. Krauth, Comput. Phys. Commun. 253, 107168 (2020)
[2] L. Qin, P. Höllmer, and W. Krauth, arXiv: 2007.15615 (2020)
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