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On a Variational Principle for Equilibrium Free Energy Functional of Simple Liquids

In: Integral Methods in Science and Engineering

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  • E. S. Brikov

Abstract

Variants for usage of a binary correlation function approximations are discussed, which use the following sets: displaced and average Gaussian functions in 3-dimensional space (hereinafter DAGF3D); Hermit’s functions based on quasicrystal model approach for the purposes of performing of a structural analysis and calculations of self-consistent thermodynamic properties of simple liquids by means of a variational principle of a free energy functional in classical equilibrium statistical mechanics. A preliminary comparison with the results of a molecular dynamics method is carried out. An example of an explicit fitting of M2(r) (obtained by the molecular dynamics methods) by means of DAGF3D sum with weights is shown.

Suggested Citation

  • E. S. Brikov, 2023. "On a Variational Principle for Equilibrium Free Energy Functional of Simple Liquids," Springer Books, in: Christian Constanda & Bardo E.J. Bodmann & Paul J. Harris (ed.), Integral Methods in Science and Engineering, chapter 0, pages 67-78, Springer.
    • Handle: RePEc:spr:sprchp:978-3-031-34099-4_5
    DOI: 10.1007/978-3-031-34099-4_5
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