Semiclassical propagation of Wigner functions
- 1. CeiBA-Complejidad, Bogota D.C. (Colombia)
- 2. Departamento de Fisica, Universidad Nacional de Colombia, Bogota D.C. (Colombia)
Description
We present a comprehensive study of semiclassical phase-space propagation in the Wigner representation, emphasizing numerical applications, in particular as an initial-value representation. Two semiclassical approximation schemes are discussed. The propagator of the Wigner function based on van Vleck's approximation replaces the Liouville propagator by a quantum spot with an oscillatory pattern reflecting the interference between pairs of classical trajectories. Employing phase-space path integration instead, caustics in the quantum spot are resolved in terms of Airy functions. We apply both to two benchmark models of nonlinear molecular potentials, the Morse oscillator and the quartic double well, to test them in standard tasks such as computing autocorrelation functions and propagating coherent states. The performance of semiclassical Wigner propagation is very good even in the presence of marked quantum effects, e.g., in coherent tunneling and in propagating Schroedinger cat states, and of classical chaos in four-dimensional phase space. We suggest options for an effective numerical implementation of our method and for integrating it in Monte-Carlo-Metropolis algorithms suitable for high-dimensional systems.
Additional details
Identifiers
- DOI
- 10.1063/1.3425881;
- arXiv
- arXiv:0911.3871v2;
Publishing Information
- Journal Title
- Journal of Chemical Physics
- Journal Volume
- 132
- Journal Issue
- 21
- Journal Page Range
- p. 214102-214102.17
- ISSN
- 0021-9606
- CODEN
- JCPSA6
INIS
- Country of Publication
- United States
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 43037399
- Subject category
- S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS;
- Descriptors DEI
- AIRY FUNCTIONS; ALGORITHMS; ANNIHILATION OPERATORS; BENCHMARKS; CHAOS THEORY; EIGENSTATES; FOUR-DIMENSIONAL CALCULATIONS; MONTE CARLO METHOD; OPTICS; OSCILLATORS; PHASE SPACE; PROPAGATOR; SCHROEDINGER EQUATION; SEMICLASSICAL APPROXIMATION; TUNNEL EFFECT
- Descriptors DEC
- APPROXIMATIONS; CALCULATION METHODS; DIFFERENTIAL EQUATIONS; ELECTRONIC EQUIPMENT; EQUATIONS; EQUIPMENT; FUNCTIONS; MATHEMATICAL LOGIC; MATHEMATICAL OPERATORS; MATHEMATICAL SPACE; MATHEMATICS; PARTIAL DIFFERENTIAL EQUATIONS; QUANTUM OPERATORS; SPACE; WAVE EQUATIONS
Optional Information
- Notes
- (c) 2010 American Institute of Physics