Numerical path integral techniques for long time dynamics of quantum dissipative systems

• Published in: Journal of mathematical physics 1995-05, Vol.36 (5), p.2430-2457
• Main Author: Makri, Nancy
• Format: Article
• Language: English
• ISSN: 0022-2488; 1089-7658
• DOI: 10.1063/1.531046

Recent progress in numerical methods for evaluating the real‐time path integral in dissipative harmonic environments is reviewed. Quasi‐adiabatic propagators constructed numerically allow convergence of the path integral with large time increments. Integration of the harmonic bath leads to path integral expressions that incorporate the exact dynamics of the quantum particle along the adiabatic path, with an influence functional that describes nonadiabatic corrections. The resulting quasi‐adiabatic propagator path integral is evaluated by efficient system‐specific quadratures in most regimes of parameter space, although some cases are handled by grid Monte Carlo sampling. Exploiting the finite span of nonlocal influence functional interactions characteristic of broad condensed phase spectra leads to an iterative scheme for calculating the path integral over arbitrary time lengths. No uncontrolled approximations are introduced, and the resulting methodology converges to the exact quantum result with modest amounts of computational power. Applications to tunneling dynamics in the condensed phase are described.