A projective thermostatting dynamics technique

doi:10.1137/040603863

CSpace

	A projective thermostatting dynamics technique
	Jia, ZD ; Leimkuhler, BJ
	2005
发表期刊	MULTISCALE MODELING & SIMULATION
ISSN	1540-3459
卷号	4 期号:2 页码:563-583
摘要	A dynamical framework is developed with several variations for modeling multiple timescale molecular dynamics at constant temperature. The described approach can be adapted to various applications, including mixtures of heavy and light particles and models with stiff potentials. Canonical sampling properties are proved under the ergodicity assumption. Implications for numerical method development are discussed, and the technique is validated in numerical experiments with model problems, including a simple model of a diatomic gas with anharmonic weak interaction.
关键词	thermostat constant temperature molecular dynamics Nose-Hoover Nose-Poincare multiple timescale simulation nonequilibrium dynamics canonical sampling symplectic integrator Hamiltonian systems time reversible slow dynamics adiabatic separation reversible averaging
DOI	10.1137/040603863
语种	英语
WOS研究方向	Mathematics ; Physics
WOS类目	Mathematics, Interdisciplinary Applications ; Physics, Mathematical
WOS记录号	WOS:000231665400008
出版者	SIAM PUBLICATIONS
引用统计
文献类型	期刊论文
条目标识符	http://ir.amss.ac.cn/handle/2S8OKBNM/1628
专题	中国科学院数学与系统科学研究院
通讯作者	Jia, ZD
作者单位	1.Chinese Acad Sci, Inst Computat Math, State Key Lab Sci & Engn Comp, Beijing 100080, Peoples R China 2.Univ Leicester, Ctr Math Modelling, Leicester LE1 7RH, Leics, England
推荐引用方式 GB/T 7714	Jia, ZD,Leimkuhler, BJ. A projective thermostatting dynamics technique[J]. MULTISCALE MODELING & SIMULATION,2005,4(2):563-583.
APA	Jia, ZD,&Leimkuhler, BJ.(2005).A projective thermostatting dynamics technique.MULTISCALE MODELING & SIMULATION,4(2),563-583.
MLA	Jia, ZD,et al."A projective thermostatting dynamics technique".MULTISCALE MODELING & SIMULATION 4.2(2005):563-583.