Quantum correction to the pair distribution function

✍ Scribed by V. A. Levashov; S. J. L. Billinge; M. F. Thorpe

• Publisher: John Wiley and Sons
• Year: 2007
• Tongue: English
• Weight: 995 KB
• Volume: 28
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.20713

✦ Synopsis

Abstract

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, 2007