论文信息 - Nonergodicity in path integral molecular dynamics

Nonergodicity in path integral molecular dynamics

Molecular dynamics can be used to evaluate the path integral representation of the density matrix. Implicit in this method is the assumption that the dynamical system is ergodic. It is shown here that this is not the case in many systems that are of interest. For example water or liquid neon can not be simulated by this method. Monte Carlo methods do not suffer from this weakness.

Bruce J. Berne | Randall W. Hall | R. W. Hall | B. Berne

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