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

Journal Article · Thu Aug 07 00:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4891517· OSTI ID:22419979

Keller, Johannes; Lasser, Caroline ^[1]

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1. Zentrum Mathematik, Technische Universität München, 80290 München (Germany)

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.

• OSTI ID: 22419979
• Journal Information: Journal of Chemical Physics, Vol. 141, Issue 5; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ACCURACY
DENSITY
EXPECTATION VALUE
IODINE
MOLECULAR DYNAMICS METHOD
PHASE SPACE
SEMICLASSICAL APPROXIMATION