Tunneling dynamics with a mixed quantum-classical method: Quantum corrected propagator combined with frozen Gaussian wave packets
Creators
- 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
- DOI
- 10.1063/1.2949818;
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