A single-walker approach for studying quasi-nonergodic systems

A single-walker approach for studying quasi-nonergodic systems

Abstract The jump-walking Monte-Carlo algorithm is revisited and updated to study the equilibrium properties of systems exhibiting quasi-nonergodicity. It is designed for a single processing thread as opposed to currently predominant algorithms for large parallel processing systems. The updated algo...

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Main Authors: Zilvinas Rimas, Sergei N. Taraskin
Format: Article
Language:English
Published: Nature Publishing Group 2017-05-01
Series:Scientific Reports
Online Access:https://doi.org/10.1038/s41598-017-01704-5
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spelling doaj-6c61561f067c4db2ad1e39f4de19589e2020-12-08T01:23:25ZengNature Publishing GroupScientific Reports2045-23222017-05-017111210.1038/s41598-017-01704-5A single-walker approach for studying quasi-nonergodic systemsZilvinas Rimas0Sergei N. Taraskin1Sidney Sussex College and Department of Chemistry, University of CambridgeSt. Catharine’s College and Department of Chemistry, University of CambridgeAbstract The jump-walking Monte-Carlo algorithm is revisited and updated to study the equilibrium properties of systems exhibiting quasi-nonergodicity. It is designed for a single processing thread as opposed to currently predominant algorithms for large parallel processing systems. The updated algorithm is tested on the Ising model and applied to the lattice-gas model for sorption in aerogel at low temperatures, when dynamics of the system is critically slowed down. It is demonstrated that the updated jump-walking simulations are able to produce equilibrium isotherms which are typically hidden by the hysteresis effect characteristic of the standard single-flip simulations.https://doi.org/10.1038/s41598-017-01704-5
collection DOAJ
language English
format Article
sources DOAJ
author Zilvinas Rimas
Sergei N. Taraskin
spellingShingle Zilvinas Rimas
Sergei N. Taraskin
A single-walker approach for studying quasi-nonergodic systems
Scientific Reports
author_facet Zilvinas Rimas
Sergei N. Taraskin
author_sort Zilvinas Rimas
title A single-walker approach for studying quasi-nonergodic systems
title_short A single-walker approach for studying quasi-nonergodic systems
title_full A single-walker approach for studying quasi-nonergodic systems
title_fullStr A single-walker approach for studying quasi-nonergodic systems
title_full_unstemmed A single-walker approach for studying quasi-nonergodic systems
title_sort single-walker approach for studying quasi-nonergodic systems
publisher Nature Publishing Group
series Scientific Reports
issn 2045-2322
publishDate 2017-05-01
description Abstract The jump-walking Monte-Carlo algorithm is revisited and updated to study the equilibrium properties of systems exhibiting quasi-nonergodicity. It is designed for a single processing thread as opposed to currently predominant algorithms for large parallel processing systems. The updated algorithm is tested on the Ising model and applied to the lattice-gas model for sorption in aerogel at low temperatures, when dynamics of the system is critically slowed down. It is demonstrated that the updated jump-walking simulations are able to produce equilibrium isotherms which are typically hidden by the hysteresis effect characteristic of the standard single-flip simulations.
url https://doi.org/10.1038/s41598-017-01704-5
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AT sergeintaraskin asinglewalkerapproachforstudyingquasinonergodicsystems
AT zilvinasrimas singlewalkerapproachforstudyingquasinonergodicsystems
AT sergeintaraskin singlewalkerapproachforstudyingquasinonergodicsystems
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