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The Journal of Chemical Physics

Monte Carlo methods for real-time quantum dynamics of dissipative systems

Raymond E. Cline, Peter Guy Wolynes

Published Apr 1, 1988• 51 citations
Publisher

Abstract

A numerical path integral technique based upon a quasiclassical Langevin equation is presented for the calculation of quantum mechanical properties of a system coupled to a dissipative bath. Fully quantum mechanical results are obtained by decorating quasiclassical paths with quantum fluctuations. The use of diophantine integration has been compared to Monte Carlo sampling of the fluctuation variables. Results are presented for several model systems.

DOI
10.1063/1.453793

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A numerical path integral technique based upon a quasiclassical Langevin equation is presented for the calculation of quantum mechanical properties of a system coupled to a dissipative bath. Fully quantum mechanical results are obtained by decorating quasiclassical paths with quantum fluctuations. The use of diophantine integration has been compared to Monte Carlo sampling of the fluctuation variables. Results are presented for several model systems.
A nonperturbative technique is developed to solve for the quantum dynamics of an electron interacting strongly with its environment. Real-time path-integral methods are used to solve numerically a quantum dissipation problem that simulates nonequilibrium electron transport in solids. A linearly coupled electron-phonon interaction is used to model the dissipation. This method is nonperturbative in both the electron-phonon coupling and the external electric field, making it useful for electron-transport calculations in cases of both high fields and large phonon-scattering rates. Monte Carlo sampling over the electron paths is done using the Feynman-Vernon influence functional as a weight. Importance-sampling methods are developed for the numerical solution of the quantum propagation. Results of the calculations are shown which include the motion of the electron, the wave-packet spread, and temperature effects.
An efficient Path Integral Monte Carlo procedure is proposed to simulate the behavior of quantum many-body dissipative systems described within the framework of the influence functional. Thermodynamic observables are obtained by Monte Carlo sampling of the partition function after discretization and Fourier transformation in imaginary time of the dynamical variables. The method is tested extensively for model systems, using realistic dissipative kernels. Results are also compared with the predictions of a recently proposed semiclassical approximation, thus testing the reliability of the latter approach for weak quantum coupling. Our numerical method opens the possibility to quantitatively describe real quantum dissipative systems as, e.g. , Josephson junction arrays.
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.
An efficient, fully quantum mechanical, real-time path integral method for including the effects of static disorder in the dynamics of systems coupled to common or local harmonic baths is presented. Rather than performing a large number of demanding calculations for different realizations of the system Hamiltonian, the influence of the bath is captured through a single evaluation of the path sum by grouping the system paths into equivalence classes of fixed system amplitudes. The method is illustrated with several analytical and numerical examples that show a variety of nontrivial effects arising from the interplay among coherence, dissipation, thermal fluctuations, and geometric phases.
Complex quantum phenomena can often be understood more easily by identifying a relevant system and an environment which interacts with the system. Numerically exact methods for these dissipative quantum systems are discussed with particular focus on their dynamics. Using the dissipative two‐state system and charge transport through a mesoscopic metallic island as illustrative examples, we present algorithms based on the importance sampling of Feynman path integrals as well as novel techniques relying on the numerical simulation of stochastic Liouville‐von Neumann equations.
A major problem still confronting molecular simulations is how to determine time-correlation functions of many-body quantum systems. In this paper the results of the maximum entropy (ME) and singular value decomposition (SVD) analytic continuation methods for calculating real time quantum dynamics from path integral Monte Carlo calculations of imaginary time time-correlation functions are compared with analytical results for quantum mechanical vibrational relaxation processes. This system studied is an exactly solvable system: a harmonic oscillator bilinearly coupled to a harmonic bath. The ME and SVD methods are applied to exact imaginary-time correlation functions with various level of added random noise, and also to imaginary-time data from path integral Monte Carlo (PIMC) simulations. The information gathered in the present benchmark study is valuable for the application of the analytic continuation of PIMC data to complex systems.