Path integral Liouville dynamics for thermal equilibrium systems

doi:10.1063/1.4881518

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	Path integral Liouville dynamics for thermal equilibrium systems
	Liu, Jian
刊名	JOURNAL OF CHEMICAL PHYSICS
	2014-06-14
卷号	140 期号:22
ISSN号	0021-9606
DOI	10.1063/1.4881518
英文摘要	We show a new imaginary time path integral based method-path integral Liouville dynamics (PILD), which can be derived from the equilibrium Liouville dynamics [J. Liu and W. H. Miller, J. Chem. Phys. 134, 104101 (2011)] in the Wigner phase space. Numerical tests of PILD with the simple (white noise) Langevin thermostat have been made for two strongly anharmonic model problems. Since implementation of PILD does not request any specific form of the potential energy surface, the results suggest that PILD offers a potentially useful approach for general condensed phase molecular systems to have the two important properties: conserves the quantum canonical distribution and recovers exact thermal correlation functions (of even nonlinear operators, i.e., nonlinear functions of position or momentum operators) in the classical, high temperature, and harmonic limits. (C) 2014 AIP Publishing LLC.
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000337806100010
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/52665]
专题	中国科学院化学研究所
通讯作者	Liu, Jian
作者单位	Peking Univ, Coll Chem & Mol Engn, Inst Theoret & Computat Chem, Beijing Natl Lab Mol Sci, Beijing 100871, Peoples R China
推荐引用方式 GB/T 7714	Liu, Jian. Path integral Liouville dynamics for thermal equilibrium systems[J]. JOURNAL OF CHEMICAL PHYSICS,2014,140(22).
APA	Liu, Jian.(2014).Path integral Liouville dynamics for thermal equilibrium systems.JOURNAL OF CHEMICAL PHYSICS,140(22).
MLA	Liu, Jian."Path integral Liouville dynamics for thermal equilibrium systems".JOURNAL OF CHEMICAL PHYSICS 140.22(2014).