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Calculation of high-order virial coefficients for the square-well potential

Do, Hainam; Feng, Chao; Schultz, Andrew J.; Kofke, David A.; Wheatley, Richard J.

Authors

Hainam Do

Chao Feng

Andrew J. Schultz

David A. Kofke

Richard J. Wheatley



Abstract

Accurate virial coefficients BN(λ,ε) (where ε is the well depth) for the three-dimensional square-well and square-step potentials are calculated for orders N = 5–9 and well widths λ = 1.1−2.0 using a very fast recursive method. The efficiency of the algorithm is enhanced significantly by exploiting permutation symmetry and by storing integrands for reuse during the calculation. For N = 9 the storage requirements become sufficiently large that a parallel algorithm is developed. The methodology is general and is applicable to other discrete potentials. The computed coefficients are precise even near the critical temperature, and thus open up possibilities for analysis of criticality of the system, which is currently not accessible by any other means.

Citation

Do, H., Feng, C., Schultz, A. J., Kofke, D. A., & Wheatley, R. J. (2016). Calculation of high-order virial coefficients for the square-well potential. Physical Review E, 94(1), https://doi.org/10.1103/PhysRevE.94.013301

Journal Article Type Article
Acceptance Date Jul 1, 2016
Publication Date Jul 5, 2016
Deposit Date Jul 20, 2016
Publicly Available Date Jul 20, 2016
Journal Physical Review E
Print ISSN 2470-0045
Electronic ISSN 1550-2376
Publisher American Physical Society
Peer Reviewed Peer Reviewed
Volume 94
Issue 1
Article Number 013301
DOI https://doi.org/10.1103/PhysRevE.94.013301
Public URL http://eprints.nottingham.ac.uk/id/eprint/34886
Publisher URL http://journals.aps.org/pre/abstract/10.1103/PhysRevE.94.013301
Copyright Statement Copyright information regarding this work can be found at the following address: http://eprints.nottingham.ac.uk/end_user_agreement.pdf
Additional Information ©2016 American Physical Society

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Copyright Statement
Copyright information regarding this work can be found at the following address: http://eprints.nottingham.ac.uk/end_user_agreement.pdf





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