There are no files associated with this item.
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.citation.endPage | 356 | - |
dc.citation.number | 5 | - |
dc.citation.startPage | 345 | - |
dc.citation.title | MOLECULAR SIMULATION | - |
dc.citation.volume | 32 | - |
dc.contributor.author | Keffer, D. J. | - |
dc.contributor.author | Baig, Chunggi | - |
dc.contributor.author | Adhangale, P. | - |
dc.contributor.author | Edwards, B. J. | - |
dc.date.accessioned | 2023-12-22T10:07:18Z | - |
dc.date.available | 2023-12-22T10:07:18Z | - |
dc.date.created | 2014-10-07 | - |
dc.date.issued | 2006-04 | - |
dc.description.abstract | In this work, we employ a Hamiltonian-based procedure to derive a generalized Nose barostat, which generates trajectories that rigorously satisfy the statistical mechanical isobaric-isothermal (NpT) ensemble. This generalized algorithm, unlike Nose's original NpT algorithm, maintains rigor in the presence of (i) a non-zero system momentum and (ii) non-negligible external forces. The generalized algorithm reduces to the conventional Nose NpT algorithm when neither condition is satisfied. The key element of the generalized algorithm is that the thermostat and barostat are applied only to those degrees of freedom that contribute to the temperature and pressure, which excludes, e.g. the total system momentum. We show that the generalized algorithm satisfies the two criteria for rigor (Hamiltonian and non-Hamiltonian) that exist in the literature. Finally, we provide some numerical examples demonstrating the success of the generalized algorithm. | - |
dc.identifier.bibliographicCitation | MOLECULAR SIMULATION, v.32, no.5, pp.345 - 356 | - |
dc.identifier.doi | 10.1080/08927020600684345 | - |
dc.identifier.issn | 0892-7022 | - |
dc.identifier.scopusid | 2-s2.0-33748566805 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/6997 | - |
dc.identifier.url | http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=33748566805 | - |
dc.identifier.wosid | 000239688000003 | - |
dc.language | 영어 | - |
dc.publisher | TAYLOR & FRANCIS LTD | - |
dc.title | A generalized Hamiltonian-based algorithm for rigorous equilibrium molecular dynamics simulation in the isobaric-isothermal ensemble | - |
dc.type | Article | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordAuthor | molecular dynamics | - |
dc.subject.keywordAuthor | NpT | - |
dc.subject.keywordAuthor | isobaric-isothermal ensemble | - |
dc.subject.keywordAuthor | Hamiltonian | - |
dc.subject.keywordPlus | CANONICAL ENSEMBLE | - |
dc.subject.keywordPlus | SYSTEMS | - |
dc.subject.keywordPlus | FLOW | - |
Items in Repository are protected by copyright, with all rights reserved, unless otherwise indicated.
Tel : 052-217-1404 / Email : scholarworks@unist.ac.kr
Copyright (c) 2023 by UNIST LIBRARY. All rights reserved.
ScholarWorks@UNIST was established as an OAK Project for the National Library of Korea.