Molecular dynamics with quantum fluctuations

Journal Article · Wed Sep 01 00:00:00 EDT 2010 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PHYSREVB.82.094305· OSTI ID:21421441

Georgescu, Ionut; Mandelshtam, Vladimir A ^[1]

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1. Chemistry Department, University of California at Irvine, Irvine, California 92697 (United States)

A quantum dynamics approach, called Gaussian molecular dynamics, is introduced. As in the centroid molecular dynamics, the N-body quantum system is mapped to an N-body classical system with an effective Hamiltonian arising within the variational Gaussian wave-packet approximation. The approach is exact for the harmonic oscillator and for the high-temperature limit, accurate in the short-time limit and is computationally very efficient.

• OSTI ID: 21421441
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Vol. 82, Issue 9; Other Information: DOI: 10.1103/PhysRevB.82.094305; (c) 2010 The American Physical Society; ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
APPROXIMATIONS
FLUCTUATIONS
HAMILTONIANS
HARMONIC OSCILLATORS
MANY-BODY PROBLEM
MOLECULAR DYNAMICS METHOD
QUANTUM MECHANICS
VARIATIONAL METHODS
WAVE PACKETS
CALCULATION METHODS
MATHEMATICAL OPERATORS
MECHANICS
QUANTUM OPERATORS
VARIATIONS