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  Mean field Ehrenfest quantum/classical simulation of vibrational energy relaxation in a simple liquid

Kaeb, G. (2002). Mean field Ehrenfest quantum/classical simulation of vibrational energy relaxation in a simple liquid. Physical Review E, 66(4): 046117, pp. 046117-046117. Retrieved from http://pre.aps.org/pdf/PRE/v66/i4/e046117.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0012-F2E1-D Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0027-E49A-0
Genre: Journal Article

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 Creators:
Kaeb, G.1, Author              
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1Department of Spectroscopy and Photochemical Kinetics, MPI for biophysical chemistry, Max Planck Society, ou_578624              

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 Abstract: We give a detailed account of the statistical mechanical properties of the mean field Ehrenfest quantum/classical method as applied to liquid phase vibrational energy transfer using a simple harmonic oscillator model Hamiltonian. Depending on the shape of the initial quantum wave packet, a (partial) breakdown of detailed balance is observed, where the frictional response of the classical bath is only correlated to quasiclassical features of the evolving quantum state, i.e., a classical-like fluctuation-dissipation theorem holds. Only in the case of a coherent initial state (minimum uncertainty wave packet) does the mean field method produce physically meaningful results, namely, exponential relaxation (tau = tau(cl)) towards a quasiclassical equilibrium.

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Language(s): eng - English
 Dates: 2002-10
 Publication Status: Published in print
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 Rev. Method: Peer
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Title: Physical Review E
Source Genre: Journal
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Pages: - Volume / Issue: 66 (4) Sequence Number: 046117 Start / End Page: 046117 - 046117 Identifier: -