J.R. Thompson, Yang Ren Sun, et al.
Physica A: Statistical Mechanics and its Applications
Paper
Ab initio path-integral molecular dynamics
Abstract
A path-integral molecular dynamics technique for strongly interacting atoms using ab initio potentials derived from density functional theory is implemented. This allows the efficient inclusion of nuclear quantum dispersion in ab initio simulations at finite temperatures. We present an application to the quantum cluster H5+. © 1994 Springer-Verlag.
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