Published July 14, 2008 | Version v1
Journal article

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

  • 1. Department of Biophysics, Albert Einstein College of Medicine, 1300 Morris Park Av., Bronx, New York 10461 (United States)
  • 2. Department of Biochemistry, Albert Einstein College of Medicine, 1300 Morris Park Av., Bronx, New York 10461 (United States)

Description

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

Additional details

Identifiers

Publishing Information

Journal Title
Journal of Chemical Physics
Journal Volume
129
Journal Issue
2
Journal Page Range
p. 024504-024504.7
ISSN
0021-9606
CODEN
JCPSA6

INIS

Country of Publication
United States
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
39116067
Subject category
S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS;
Descriptors DEI
CORRECTIONS; DEGREES OF FREEDOM; HARMONIC OSCILLATORS; MATRIX ELEMENTS; PROPAGATOR; TUNNEL EFFECT; WAVE PACKETS

Optional Information

Notes
(c) 2008 American Institute of Physics