Computation of virial coefficients from integral equations

Cheng Zhang, Chun Liang Lai, Bernard Pettitt

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

A polynomial-time method of computing the virial coefficients from an integral equation framework is presented. The method computes the truncated density expansions of the correlation functions by series transformations, and then extracts the virial coefficients from the density components. As an application, the method was used in a hybrid-closure integral equation with a set of self-consistent conditions, which produced reasonably accurate virial coefficients for the hard-sphere fluid and Gaussian model in high dimensions.

Original languageEnglish (US)
Article number214110
JournalJournal of Chemical Physics
Volume142
Issue number21
DOIs
StatePublished - Jun 5 2015

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virial coefficients
Integral equations
integral equations
Polynomials
closures
Fluids
polynomials
expansion
fluids

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Computation of virial coefficients from integral equations. / Zhang, Cheng; Lai, Chun Liang; Pettitt, Bernard.

In: Journal of Chemical Physics, Vol. 142, No. 21, 214110, 05.06.2015.

Research output: Contribution to journalArticle

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