论文信息 - Ab initio path-integral molecular dynamics

Ab initio path-integral molecular dynamics

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+.

Michele Parrinello | Dominik Marx | M. Parrinello | D. Marx

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