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 93-May 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 centroid-based 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 centroid-based 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