Published May 28, 2007 | Version v1
Journal article

Canonical averaging in the second order quantized Hamilton dynamics by extension of the coherent state thermodynamics of the harmonic oscillator

  • 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

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