A thermal orbital-free density functional approach

Research output: Contribution to journalArticle

Abstract

A generating function σ is defined for spherically symmetric systems. Compared to the density, the generating functional has two extra variables and reduces to the density if these variables are equal to zero. It is proved that σ satisfies a differential equation that contains only the derivatives of σ and the Kohn-Sham potential. A Schrödinger-like equation for the square root of σ is also derived. The effective potential of this equation is the sum of the Kohn-Sham potential and a term that is expressed with an integral containing the derivatives of σ. The noninteracting kinetic energy can be calculated in the knowledge of σ. The theory is valid in case of zero and nonzero temperatures as well. For nonspherically symmetric systems, the muffin-tin approximation can be applied.

Original languageEnglish
Article number014103
JournalJournal of Chemical Physics
Volume151
Issue number1
DOIs
Publication statusPublished - Jul 7 2019

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Derivatives
orbitals
Tin
Kinetic energy
Differential equations
tin
differential equations
kinetic energy
approximation
Temperature
Hot Temperature
temperature

ASJC Scopus subject areas

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

Cite this

A thermal orbital-free density functional approach. / Nagy, A.

In: Journal of Chemical Physics, Vol. 151, No. 1, 014103, 07.07.2019.

Research output: Contribution to journalArticle

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