Title

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

Document Type

Article

Publication Date

4-22-2005

Abstract

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. The results for CH4, NH3, and H2O demonstrate this method to be accurate for both geometries and energies. A comparison with density functional theory (DFT) and second-order Moller-Plesset (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.

Publication Source (Journal or Book title)

The Journal of chemical physics

First Page

164112

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