Cluster integrals and virial coefficients for realistic molecular models

Richard J. Wheatley, Andrew J. Schultz, Hainam Do, Navneeth Gokul, David A. Kofke

Research output: Journal PublicationArticlepeer-review

6 Citations (Scopus)

Abstract

We present a concise, general, and efficient procedure for calculating the cluster integrals that relate thermodynamic virial coefficients to molecular interactions. The approach encompasses nonpairwise intermolecular potentials generated from quantum chemistry or other sources; a simple extension permits efficient evaluation of temperature and other derivatives of the virial coefficients. We demonstrate with a polarizable model of water. We argue that cluster-integral methods are a potent yet underutilized instrument for the development and application of first-principles molecular models and methods.

Original languageEnglish
Article number051301
JournalPhysical Review E
Volume101
Issue number5
DOIs
Publication statusPublished - May 2020

ASJC Scopus subject areas

  • Statistical and Nonlinear Physics
  • Statistics and Probability
  • Condensed Matter Physics

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