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- W2002243004 abstract "The classical diffusion constant of a point defect in an infinite lattice of binding sites is shown to be expressible as transition-state-theory rates multiplied by dynamical correction factors computed from short-time classical trajectories initiated at the site boundaries. The expression, which results from time differentiating the lattice-discretized mean-square displacement, is valid at any temperature for which the site lattice is well defined. It thus avoids both the time-scale limitations of direct molecular dynamics and the rare-event requirements of standard dynamical-correction methods." @default.
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- W2002243004 date "1989-07-10" @default.
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- W2002243004 title "Computing classically exact diffusion constants using short-time trajectories" @default.
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- W2002243004 doi "https://doi.org/10.1103/physrevlett.63.167" @default.
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