4.6 Article

Statistical mechanics of mean field Ehrenfest quantum/classical molecular dynamics:: The damped harmonic oscillator

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JOURNAL OF PHYSICAL CHEMISTRY A
卷 108, 期 41, 页码 8866-8877

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AMER CHEMICAL SOC
DOI: 10.1021/jp048891a

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In this contribution, we discuss the statistical mechanical implications of the mean field Ehrenfest method of quantum/classical dynamics for a quantum harmonic oscillator in a classical heat bath using the Brownian motion Hamiltonian as a model. A mean field quantum/classical master equation is derived and compared to the corresponding Redfield master equation, and the deficiencies of the quantum/classical approach pointed out by analyzing the nature of energy/population relaxation and decoherence.

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