Simulation of geometric and electronic degrees of freedom using a kink-based path integral formulation: application to molecular systems

Details Simulation of geometric and electronic degrees of freedom using a kink-based path integral formulation: application to molecular systems Simulation of geometric and electronic degrees of freedom using a kink-based path integral formulation: application to molecular systems

2005-02-21

arxiv.org/abs/physics/0502112v1

Physics

Chemical Physics

23 pages, 2 figures

Scientific paper

10.1063/1.1884945

A kink-based path integral method, previously applied to atomic systems, is modified and used to study molecular systems. The method allows the simultaneous evolution of atomic and electronic degrees of freedom. Results for CH$_4 $, NH$_3 $, and H$_2 $O demonstrate this method to be accurate for both geometries and energies. Comparison with DFT and MP2 level calculations show the path integral approach to produce energies in close agreement with MP2 energies and geometries in close agreement with both DFT and MP2 results.

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