Accession Number : ADA300432

Title :   Semiclassical Approximations to Quantum Dynamical Time Correlation Functions.

Descriptive Note : Technical rept.,

Corporate Author : PENNSYLVANIA UNIV PHILADELPHIA DEPT OF CHEMISTRY

Personal Author(s) : Cao, Jianshu ; Voth, Gregory A.

PDF Url : ADA300432

Report Date : 09 OCT 1995

Pagination or Media Count : 42

Abstract : Semiclassical approximations for quantum time correlation functions are presented for both electronically adiabatic and nonadiabatic dynamics along wfth discussions of the operator ordering and the classical limit. With the combined use of the initial value representation of the semiclassical propagator, a discrete algorithm to evaluate the Jacobi matrices, semiclassical operator ordering rules, and the stationary phase filter technique, a practical algorithm is developed to calculate quantum time correlation functions. This approach holds considerable promise for simulating the quantum dynamics of realistic many body systems. Some simple illustrative examples are used to demonstrate the feasibility and accuracy of the algorithm.

Descriptors :   *QUANTUM THEORY, *MATHEMATICAL FILTERS, *CORRELATION TECHNIQUES, ALGORITHMS, DYNAMICS, ADIABATIC CONDITIONS, FUNCTIONS(MATHEMATICS).

Subject Categories : Thermodynamics

Distribution Statement : APPROVED FOR PUBLIC RELEASE