Quantum Monte Carlo dynamics: The stationary phase Monte Carlo path integral calculation of finite temperature time correlation functions

Journal Article · Tue Nov 01 04:00:00 EST 1988 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.455551· OSTI ID:6823867

Doll, J D; Beck, T L; Freeman, D L

We present a numerically exact procedure for the calculation of an important class of finite temperature quantum mechanical time correlation functions. The present approach is based around the stationary phase Monte Carlo (SPMC) method, a general mathematical tool for the calculation of high dimensional averages of oscillatory integrands. In the present context the method makes possible the direct numerical path integral calculation of real-time quantum dynamical quantities for times appreciably greater than the thermal time (..beta..(h/2..pi..)). Illustrative applications involving finite temperature anharmonic motion are presented. Issues of importance with respect to future applications are identified and discussed.

• Research Organization: Los Alamos National Laboratory, MS G-738, Los Alamos, New Mexico 87545
• OSTI ID: 6823867
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 89:9; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

657002* -- Theoretical & Mathematical Physics-- Classical & Quantum Mechanics
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
CORRELATION FUNCTIONS
FUNCTIONS
INTEGRALS
MANY-BODY PROBLEM
MATHEMATICS
MECHANICS
MONTE CARLO METHOD
NUMERICAL ANALYSIS
QUANTUM MECHANICS