Physical Sciences and Mathematics Commons^™

Simulation Of Electronic And Geometric Degrees Of Freedom Using A Kink-Based Path Integral Formulation: Application To Molecular Systems, Randall Hall

Randall W. Hall

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 CH4, NH3, and H2O 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.