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Title: Quasi-classical description of molecular dynamics based on Egorov's theorem

Egorov's theorem on the classical propagation of quantum observables is related to prominent quasi-classical descriptions of quantum molecular dynamics as the linearized semiclassical initial value representation, the Wigner phase space method, or the statistical quasiclassical method. The error estimates show that different accuracies are achievable for the computation of expectation values and position densities. Numerical experiments for a Morse model of diatomic iodine and confined Henon–Heiles systems in various dimensions illustrate the theoretical results.
Authors:
;  [1]
  1. Zentrum Mathematik, Technische Universität München, 80290 München (Germany)
Publication Date:
OSTI Identifier:
22419979
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 5; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ACCURACY; DENSITY; EXPECTATION VALUE; IODINE; MOLECULAR DYNAMICS METHOD; PHASE SPACE; SEMICLASSICAL APPROXIMATION