Coupled Nosé-Hoover equations of motions without time scaling

Fukuda, Ikuo; Moritsugu, Kei

doi:https://doi.org/10.1088/1751-8113/50/1/015002

アクセス数:256件（2024-04-25 14:08 集計）

固定URL: https://hdl.handle.net/11094/57275

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タイトル	Coupled Nosé-Hoover equations of motions without time scaling
著者	NRID 1000050344594 1000050344594 著者名 Fukuda, Ikuo
著者	NRID 1000080599506 1000080599506 著者名 Moritsugu, Kei
内容	This is an author-created, un-copyedited version of an article accepted for publication/published in Journal of Physics A : Mathematical and Theoretical. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at http://dx.doi.org/10.1088/1751-8113/50/1/015002.
抄録	The Nosé-Hoover (NH) equation of motion is widely used in molecular dynamics simulations. It enables us to set a constant temperature and produce the canonical distribution for a target physical system. For the purpose of investigating the physical system under fluctuating temperature, we have introduced a coupled Nosé-Hoover equation in our previous work [J. Phys. A 48 455001 (2015)]. The coupled NH equation implements a fluctuating heat-bath temperature in the NH equation of the physical system, and also keeps a statistically complete description via an invariant measure of the total system composed of the physical system and a "temperature system" . However, a difficulty lies in that the time development of the physical system may not correspond to the realistic physical process, because of the need of a scaled time average to compute thermodynamical quantities. The current work gives a solution by presenting a new scheme, which is free from the scaled time but retains the statistical description. By use of simple model systems, we validate the current scheme and compare with the original scheme. The sampling property of the current scheme is also clari fied to investigate the effect of function setting used for the distribution of the total system.
出版者	IOP Publishing
収録物名	Journal of Physics A : Mathematical and Theoretical
巻(号)	50(1)
ページ	015002
刊行年月	2017-01-06
言語	英語
ハンドルURL	https://hdl.handle.net/11094/57275
PISSN	17518113
eISSN	17518121
関連情報 (isVersionOf)	DOI (出版社版) https://doi.org/10.1088/1751-8113/50/1/015002
アクセス権	open access
出版タイプ	Accepted Manuscript
カテゴリ	学術雑誌論文 Journal Article

資源タイプ	学術雑誌論文
ローカル資源タイプ	学術雑誌論文
DCMI資源タイプ	text
DCTERMS.bibliographicCitation	Journal of Physics A : Mathematical and Theoretical. 2017, 50(1), p. 015002
DC.title	Coupled Nosé-Hoover equations of motions without time scaling
DC.creator	Fukuda, Ikuo
DC.creator	Moritsugu, Kei
DC.publisher	IOP Publishing
DC.language' scheme='DCTERMS.RFC1766	英語
DC.type' scheme='DCTERMS.DCMIType	text
DCTERMS.issued' scheme='DCTERMS.W3CDTF	2017-01-06
DC.identifier	https://doi.org/10.1088/1751-8113/50/1/015002
DC.description	This is an author-created, un-copyedited version of an article accepted for publication/published in Journal of Physics A : Mathematical and Theoretical. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at http://dx.doi.org/10.1088/1751-8113/50/1/015002.
DCTERMS.abstract	The Nosé-Hoover (NH) equation of motion is widely used in molecular dynamics simulations. It enables us to set a constant temperature and produce the canonical distribution for a target physical system. For the purpose of investigating the physical system under fluctuating temperature, we have introduced a coupled Nosé-Hoover equation in our previous work [J. Phys. A 48 455001 (2015)]. The coupled NH equation implements a fluctuating heat-bath temperature in the NH equation of the physical system, and also keeps a statistically complete description via an invariant measure of the total system composed of the physical system and a "temperature system" . However, a difficulty lies in that the time development of the physical system may not correspond to the realistic physical process, because of the need of a scaled time average to compute thermodynamical quantities. The current work gives a solution by presenting a new scheme, which is free from the scaled time but retains the statistical description. By use of simple model systems, we validate the current scheme and compare with the original scheme. The sampling property of the current scheme is also clari fied to investigate the effect of function setting used for the distribution of the total system.
DC.format	application/pdf
citation_title	Coupled Nosé-Hoover equations of motions without time scaling
citation_author	Fukuda, Ikuo
citation_author	Moritsugu, Kei
citation_publisher	IOP Publishing
citation_language	英語
citation_date	2017-01-06
citation_journal_title	Journal of Physics A : Mathematical and Theoretical
citation_volume	50
citation_issue	1
citation_firstpage	015002
citation_doi	https://doi.org/10.1088/1751-8113/50/1/015002
citation_public_url	https://hdl.handle.net/11094/57275

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