Trajectory approach to dissipative quantum phase space dynamics: Application to barrier scattering
Creators
- 1. Institute of Theoretical Chemistry and Department of Chemistry and Biochemistry, University of Texas at Austin, Austin, Texas 78712 (United States)
Description
The Caldeira-Leggett master equation, expressed in Lindblad form, has been used in the numerical study of the effect of a thermal environment on the dynamics of the scattering of a wave packet from a repulsive Eckart barrier. The dynamics are studied in terms of phase space trajectories associated with the distribution function, W(q,p,t). The equations of motion for the trajectories include quantum terms that introduce nonlocality into the motion, which imply that an ensemble of correlated trajectories needs to be propagated. However, use of the derivative propagation method (DPM) allows each trajectory to be propagated individually. This is achieved by deriving equations of motion for the partial derivatives of W(q,p,t) that appear in the master equation. The effects of dissipation on the trajectories are studied and results are shown for the transmission probability. On short time scales, decoherence is demonstrated by a swelling of trajectories into momentum space. For a nondissipative system, a comparison is made of the DPM with the 'exact' transmission probability calculated from a fixed grid calculation
Additional details
Identifiers
- DOI
- 10.1063/1.1643897;
Publishing Information
- Journal Title
- Journal of Chemical Physics
- Journal Volume
- 120
- Journal Issue
- 9
- Journal Page Range
- p. 4089-4097
- ISSN
- 0021-9606
- CODEN
- JCPSA6
INIS
- Country of Publication
- United States
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 35094815
- Subject category
- S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS;
- Descriptors DEI
- BROWNIAN MOVEMENT; DISTRIBUTION FUNCTIONS; EQUATIONS OF MOTION; NUMERICAL ANALYSIS; PHASE SPACE; SCATTERING; TRAJECTORIES; TRANSMISSION; WAVE EQUATIONS; WAVE PACKETS; WAVE PROPAGATION
- Descriptors DEC
- DIFFERENTIAL EQUATIONS; EQUATIONS; FUNCTIONS; MATHEMATICAL SPACE; MATHEMATICS; PARTIAL DIFFERENTIAL EQUATIONS; SPACE
Optional Information
- Notes
- (c) 2004 American Institute of Physics.