Canonical averaging in the second order quantized Hamilton dynamics by extension of the coherent state thermodynamics of the harmonic oscillator
Creators
- 1. Department of Chemistry, University of Washington, Seattle, Washington 98195-1700 (United States)
Description
A conceptually simple approximation to quantum mechanics, quantized Hamilton dynamics (QHD) includes zero-point energy, tunneling, dephasing, and other important quantum effects in a classical-like description. The hierarchy of coupled differential equations describing the time evolution of observables in QHD can be mapped in the second order onto a classical system with double the dimensionality of the original system. While QHD excels at dynamics with a single initial condition, the correct method for generating thermal initial conditions in QHD remains an open question. Using the coherent state representation of thermodynamics of the harmonic oscillator (HO) [Schnack, Europhys. Lett. 45, 647 (1999)], we develop canonical averaging for the second order QHD [Prezhdo, J. Chem. Phys. 117, 2995 (2002)]. The methodology is exact for the free particle and HO, and shows good agreement with quantum results for a variety of quartic potentials
Additional details
Identifiers
- DOI
- 10.1063/1.2742384;
Publishing Information
- Journal Title
- Journal of Chemical Physics
- Journal Volume
- 126
- Journal Issue
- 20
- Journal Page Range
- p. 204108-204108.10
- ISSN
- 0021-9606
- CODEN
- JCPSA6
INIS
- Country of Publication
- United States
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 39014664
- Subject category
- S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS;
- Descriptors DEI
- ANNIHILATION OPERATORS; APPROXIMATIONS; DIFFERENTIAL EQUATIONS; EIGENSTATES; HARMONIC OSCILLATORS; QUANTUM MECHANICS; THERMODYNAMICS; TUNNEL EFFECT
- Descriptors DEC
- CALCULATION METHODS; EQUATIONS; MATHEMATICAL OPERATORS; MECHANICS; QUANTUM OPERATORS
Optional Information
- Notes
- (c) 2007 American Institute of Physics