A. Gangulee, F.M. D'Heurle
Thin Solid Films
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.
A. Gangulee, F.M. D'Heurle
Thin Solid Films
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Physica B: Physics of Condensed Matter
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Micro and Nano Engineering