Quantum Monte Carlo dynamics: The stationary phase Monte Carlo path integral calculation of finite temperature time correlation functions
- 1 November 1988
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 89 (9) , 5753-5763
- https://doi.org/10.1063/1.455551
Abstract
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 (βℏ). Illustrative applications involving finite temperature anharmonic motion are presented. Issues of importance with respect to future applications are identified and discussed.Keywords
This publication has 37 references indexed in Scilit:
- A prioricalculation of the optical absorption spectrum of the hydrated electronPhysical Review Letters, 1988
- The Quantum Mechanics of ClustersAdvances in Chemical Physics, 1988
- Path integral Monte Carlo study of the hydrated electronThe Journal of Chemical Physics, 1987
- Partial averaging approach to Fourier coefficient path integrationThe Journal of Chemical Physics, 1986
- Semiclassical Methods in Chemical PhysicsScience, 1986
- Fourier path-integral Monte Carlo methods: Partial averagingPhysical Review Letters, 1985
- Noise without Noise: A New Monte Carlo MethodPhysical Review Letters, 1985
- Staging: A sampling technique for the Monte Carlo evaluation of path integralsPhysical Review B, 1985
- New Approach to Many-State Quantum Dynamics: The Recursive-Residue-Generation MethodPhysical Review Letters, 1983
- Quantum Theory of Activated Events in Condensed PhasesPhysical Review Letters, 1981