Mixed quantum-classical equilibrium
摘要：
We present an analysis of the equilibrium limits of the two most widely used approaches for simulating the dynamics of molecular systems that combine both quantum and classical degrees of freedom. For a two-level quantum system connected to an infinite number of classical particles, we derive a simple analytical expression for the equilibrium mean energy attained by the self-consistent-field (Ehrenfest) method and show that it deviates substantially from Boltzmann. By contrast, "fewest switches" surface hopping achieves Boltzmann quantum state populations. We verify these analytical results with simulations.
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关键词：
Boltzmann equations Non adiabatic couplings Equations of motion Surface states Classical ensemble theory
DOI：
10.1063/1.1856460
被引量：
年份：
2005
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