{"title":"Advanced Thermostats for Molecular Dynamics","authors":"Roumen Tsekov","doi":"10.7546/crabs.2023.09.04","DOIUrl":null,"url":null,"abstract":"Advanced thermostats for molecular dynamics are proposed on the base of the rigorous Langevin dynamics. Because the latter accounts for the subsystem-bath interactions in detail, the bath anisotropy and nonuniformity are described via the relevant friction tensor. The developed model reflects properly the relativistic dynamics of the subsystem evolution as well as the nonlinear friction, which can occur for fast particles with large momenta at elevated temperature.","PeriodicalId":50652,"journal":{"name":"Comptes Rendus De L Academie Bulgare Des Sciences","volume":"8 1","pages":"0"},"PeriodicalIF":0.3000,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Comptes Rendus De L Academie Bulgare Des Sciences","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.7546/crabs.2023.09.04","RegionNum":4,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"MULTIDISCIPLINARY SCIENCES","Score":null,"Total":0}
引用次数: 0
Abstract
Advanced thermostats for molecular dynamics are proposed on the base of the rigorous Langevin dynamics. Because the latter accounts for the subsystem-bath interactions in detail, the bath anisotropy and nonuniformity are described via the relevant friction tensor. The developed model reflects properly the relativistic dynamics of the subsystem evolution as well as the nonlinear friction, which can occur for fast particles with large momenta at elevated temperature.
期刊介绍：
Founded in 1948 by academician Georgy Nadjakov, "Comptes rendus de l’Académie bulgare des Sciences" is also known as "Доклади на БАН","Доклады Болгарской академии наук" and "Proceeding of the Bulgarian Academy of Sciences".
If applicable, the name of the journal should be abbreviated as follows: C. R. Acad. Bulg. Sci. (according to ISO)
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