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

E. S. Brikov

Chapter Chapter 5 in Integral Methods in Science and Engineering, 2023, pp 67-78 from Springer

Abstract: 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.

Date: 2023
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DOI: 10.1007/978-3-031-34099-4_5

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