Simulation of Electronic and Geometric Degrees of Freedom Using a kink-Based Path Integral Formulation: Application to Molecular Systems

Authors

Randall W. Hall, Department of Chemistry, Louisiana State University, Baton RougeFollow

Document Type

Article

Source

The Journal of Chemical Physics

ISSN

0021-9606

Volume

122

Issue

16

Publication Date

2005

Department

Natural Sciences and Mathematics

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. 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.

Comments

Originally uploaded to arXiv on 2-21-2005 http://arxiv.org/pdf/physics/0502112v1.pdf

Rights

Copyright © 2002 American Institute of Physic

Publisher Statement

This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

PubMed ID

15945677