Tunneling dynamics with a mixed quantum-classical method: quantum corrected propagator combined with frozen Gaussian wave packets

J Chem Phys. 2008 Jul 14;129(2):024504. doi: 10.1063/1.2949818.

Abstract

The recently developed mixed quantum-classical propagation method is extended to treat tunneling effects in multidimensional systems. Formulated for systems consisting of a quantum primary part and a classical bath of heavier particles, the method employs a frozen Gaussian description for the bath degrees of freedom, while the dynamics of the quantum subsystem is governed by a corrected propagator. The corrections are defined in terms of matrix elements of zeroth-order propagators. The method is applied to a model system of a double-well potential bilinearly coupled to a harmonic oscillator. The extension of the method, which includes nondiagonal elements of the correction propagator, enables an accurate treatment of tunneling in an antisymmetric double-well potential.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Models, Theoretical
  • Normal Distribution
  • Probability
  • Quantum Theory*