Cluster integrals and virial coefficients for realistic molecular models

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

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.

Citation

Wheatley, R. J., Schultz, A. J., Do, H., Gokul, N., & Kofke, D. A. (2020). Cluster integrals and virial coefficients for realistic molecular models. Physical Review E, 101(5), Article 051301(R). https://doi.org/10.1103/physreve.101.051301

• Journal Article Type: Article
• Acceptance Date: Apr 27, 2020
• Online Publication Date: May 22, 2020
• Publication Date: 2020-05
• Deposit Date: Jun 1, 2020
• Publicly Available Date: Jun 1, 2020
• Journal: Physical Review E
• Print ISSN: 2470-0045
• Electronic ISSN: 2470-0053
• Publisher: American Physical Society
• Peer Reviewed: Peer Reviewed
• Volume: 101
• Issue: 5
• Article Number: 051301(R)
• DOI: https://doi.org/10.1103/physreve.101.051301
• Public URL: https://nottingham-repository.worktribe.com/output/4542507
• Publisher URL: https://journals.aps.org/pre/abstract/10.1103/PhysRevE.101.051301