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Title: Quantum Markovian master equation for scattering from surfaces

We propose a semi-phenomenological Markovian Master equation for describing the quantum dynamics of atom-surface scattering. It embodies the Lindblad-like structure and can describe both damping and pumping of energy between the system and the bath. It preserves positivity and correctly accounts for the vanishing of the interaction of the particle with the surface when the particle is distant from the surface. As a numerical test, we apply it to a model of an Ar atom scattered from a LiF surface, allowing for interaction only in the vertical direction. At low temperatures, we find that the quantum mechanical average energy loss is smaller than the classical energy loss. The numerical results obtained from the space dependent friction master equation are compared with numerical simulations for a discretized bath, using the multi-configurational time dependent Hartree methodology. The agreement between the two simulations is quantitative.
Authors:
;  [1] ; ; ;  [2]
  1. College of Chemistry, Beijing Normal University, Beijing 100875 (China)
  2. Chemical Physics Department, Weizmann Institute of Science, 76100 Rehovoth (Israel)
Publication Date:
OSTI Identifier:
22253660
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 1; 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; COMPUTERIZED SIMULATION; ENERGY LOSSES; EQUATIONS; INTERACTIONS; QUANTUM MECHANICS; SCATTERING; SPACE DEPENDENCE; SURFACES; TIME DEPENDENCE