Path integral Liouville dynamics for thermal equilibrium systems

doi:10.1063/1.4881518

CORC > 北京大学 > 化学与分子工程学院

	Path integral Liouville dynamics for thermal equilibrium systems
	Liu, Jian
刊名	journal of chemical physics
	2014
关键词	VIBRATIONAL-ENERGY RELAXATION CENTROID MOLECULAR-DYNAMICS TIME-CORRELATION-FUNCTIONS BACKWARD SEMICLASSICAL DYNAMICS LIQUID PARA-HYDROGEN QUANTUM-STATISTICAL MECHANICS NONLINEAR OPERATORS CANONICAL ENSEMBLE CONSTANT-PRESSURE CONDENSED-PHASE
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.; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000337806100010&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Physics, Atomic, Molecular & Chemical; SCI(E); EI; PubMed; 4; ARTICLE; jianliupku@pku.edu.cn; 22; 224107; 140
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/149671]
专题	化学与分子工程学院
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.
APA	Liu, Jian.(2014).Path integral Liouville dynamics for thermal equilibrium systems.journal of chemical physics.
MLA	Liu, Jian."Path integral Liouville dynamics for thermal equilibrium systems".journal of chemical physics (2014).