Computing classically exact diffusion constants using short-time trajectories
Journal Article
·
· Phys. Rev. Lett.; (United States)
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.
- Research Organization:
- Theoretical Division (T-12, MS J569), Los Alamos National Laboratory, Los Alamos, New Mexico 87545(US)
- OSTI ID:
- 5959379
- Journal Information:
- Phys. Rev. Lett.; (United States), Journal Name: Phys. Rev. Lett.; (United States) Vol. 63:2; ISSN PRLTA
- Country of Publication:
- United States
- Language:
- English
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