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The Journal of Chemical Physics

The interplay of tunneling, resonance, and dissipation in quantum barrier crossing: A numerical study

Yoshitaka Tanimura, Peter Guy Wolynes

Published Jun 1, 1992• 114 citations
Publisher

Abstract

We discuss the interplay of various quantum effects on barrier crossing for a one-dimensional system with dissipation. This is based on a numerical study using a hierarchy of kinetic equations introduced by Tanimura and Kubo. The numerical work uses a grid in phase space for the Wigner distribution and deals with both the classical limit and the tunneling regimes.

DOI
10.1063/1.462301

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We discuss the interplay of various quantum effects on barrier crossing for a one-dimensional system with dissipation. This is based on a numerical study using a hierarchy of kinetic equations introduced by Tanimura and Kubo. The numerical work uses a grid in phase space for the Wigner distribution and deals with both the classical limit and the tunneling regimes.
We have studied the real-time dynamics of dissipative tunneling between two coupled diabatic surfaces. The interplay of tunneling, vibrational relaxation, dephasing, and resonances leads to various regimes of population dynamics, from coherent oscillations between the surfaces to exponential decay described by a rate constant. To describe these phenomena, we exploited recent efficient discretized-path-integral techniques; the two-surface system is treated exactly using a numerically constructed propagator, while the effects of the dissipative environment are incorporated through an influence functional. This procedure results in a low-dimensional integral, which is evaluated by quadrature. Use of a discrete-variable representation (DVR) allows us to replace continuous paths by paths that sample a small set of coordinate points; in particular, the conventional two-level-system approximation is shown to correspond to the limit of two DVR points. The specific features pertinent to nonadiabatic tunneling are discussed.
Using the phenomenological quantum friction models introduced by P. Caldirola [Nuovo Cimento 18, 393 (1941)] and E. Kanai [Prog. Theor. Phys. 3, 440 (1948)], M. D. Kostin [J. Chem. Phys. 57, 3589 (1972)], and K. Albrecht [Phys. Lett. B 56, 127 (1975)], we study quantum tunneling of a one-dimensional potential in the presence of energy dissipation. To this end, we calculate the tunneling probability using a time-dependent wave-packet method. The friction reduces the tunneling probability. We show that the three models provide similar penetrabilities to each other, among which the Caldirola-Kanai model requires the least numerical effort. We also discuss the effect of energy dissipation on quantum tunneling in terms of barrier distributions.
A study is provided of dynamics and dissipative tunneling in a symmetric quartic double well potential. The numerical solution for the position autocorrelation function obtained through the Wigner–Fokker–Planck equation is compared with numerically exact results of Stockburger and Mak [J. Chem. Phys. 110, 4983 (1999)]. We find that the Wigner–Fokker–Planck dynamics agree well with the numerically exact computations, they account for both quantum coherences as well as quantum tunneling phenomena. This, in contrast to the mixed quantum classical approximation, which does not perform as well.
A new numerical approach for the calculation of quantum time correlation functions in the canonical and micro-canonical ensembles has been developed within the Wigner formulation of quantum statistical mechanics. For electrons in disordered systems of scatterers the numerical results for the tensor of static electrical conductivity have been obtained according to the quantum Kubo formula in the one-electron approximation in the canonical ensemble. The second quantity considered is the flux position time correlation function characterizing the momentum flow for tunnelling particles at the barrier crossing from one potential well to another. The difficulties with studies of exponentially small effects in the temperature averaging for the canonical ensemble has been overcome by a transition to the micro-canonical ensemble with a fixed total energy. The related integral Wigner-Liouville type equations have been obtained and a numerical approach combining both molecular dynamics and Monte Carlo methods for solving this equation has also been developed. Numerical results have been obtained for the momentum flow of a particle tunnelling through the barrier dividing two potential wells in two- and three-dimensional cases.
In generic Hamiltonian systems that are neither completely integrable nor fully chaotic, phase space consists of a mixture of regular and chaotic components. In classical dynamics, transitions between different invariant sets in phase space are strictly forbidden, and these sets act as dynamical barriers to one another. In quantum mechanics, in contrast, wave effects allow transitions through such dynamical barriers. This process, known as dynamical tunneling, refers to penetration through dynamical barriers in phase space and was first recognized in the early 1980s. Since then, various aspects of dynamical tunneling have been elucidated, significantly advancing our understanding of such a novel quantum phenomenon. In this article, we provide an overview of several phenomenological perspectives of dynamical tunneling, including chaos-assisted and resonance-assisted tunneling, and also introduce approaches based on classical mechanics extended into the complex domain. In particular, we seek to clarify what is meant by the common claim that "chaos leads to an enhancement of the tunneling probability", which is often made when dynamical tunneling is dressed. We discuss what regime this refers to and, if such an enhancement occurs, what its likely origin is.