Quantum correction to the pair distribution function

: We report a numerical technique that allows the quantum effects of zero-point motion to be incorporated into Pair Distribution Functions calculated classically for molecules using Monte Carlo or Molecular Dynamics simulations. We establish the basis for this approximation using a diatomic molecule described by a Morse potential. The correction should significantly improve the agreement between modeled and experimental data, and facilitate conclusions about inter- and intra-molecular motion and flexibility. We describe a similar approach to obtain the energy and the specific heat. © 2007 Wiley Periodicals, Inc. J Comput Chem 28: 1865–1882, 2007 Key words: flexible molecules; quantum corrections; pair distribution function

• Type: Journal
• Year: 2007
• Where: JCC
• Authors: V. A. Levashov, S. J. L. Billinge, M. F. Thorpe
• Keywords: Distribution Function, JCC 2007, Molecular Dynamics Simulations, Pair Distribution Functions