
Accession Number : ADA272698
Title : A Formulation of Quantum Statistical Mechanics Based on the Feynman Path Centroid Density II Dynamical Properties.
Descriptive Note : Technical rept. no. 6 May 93May 94,
Corporate Author : PENNSYLVANIA UNIV PHILADELPHIA DEPT OF CHEMISTRY
Personal Author(s) : Cao, Jianshu ; Voth, Gregory A.
Report Date : 04 NOV 1993
Pagination or Media Count : 41
Abstract : The formulation of quantum dynamical time correlation functions is examined within the context of the path centroid variable in Feynman path integration. This study builds upon the centroidbased approach to equilibrium properties developed in the companion paper. The introduction of the centroid perspective into the calculation of real time position functions is outlined and intriguing quasiclassical role for the centroid variable in real time position correlation functions is identified. The centroidbased theory is then implemented in several different approaches. to calculate general correlation functions. The theoretical results are illustrated and tested by representative numerical applications. Computer Simulation, Molecular Dynamics, Charge Transfer
Descriptors : *QUANTUM THEORY, *STATISTICAL MECHANICS, *DENSITY, CHARGE TRANSFER, COMPUTERS, CORRELATION, DYNAMICS, FORMULATIONS, FUNCTIONS, INTEGRATION, PATHS, REAL TIME, SIMULATION, VARIABLES, POSITION(LOCATION).
Subject Categories : Statistics and Probability
Atomic and Molecular Physics and Spectroscopy
Electricity and Magnetism
Quantum Theory and Relativity
Distribution Statement : APPROVED FOR PUBLIC RELEASE