### 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 language | English |
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Article number | 014103 |

Journal | Journal of Chemical Physics |

Volume | 151 |

Issue number | 1 |

DOIs | |

Publication status | Published - Jul 7 2019 |

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### ASJC Scopus subject areas

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

### Cite this

*Journal of Chemical Physics*,

*151*(1), [014103]. https://doi.org/10.1063/1.5100231

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

Research output: Contribution to journal › Article

*Journal of Chemical Physics*, vol. 151, no. 1, 014103. https://doi.org/10.1063/1.5100231

}

TY - JOUR

T1 - A thermal orbital-free density functional approach

AU - Nagy, A.

PY - 2019/7/7

Y1 - 2019/7/7

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85068485114&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85068485114&partnerID=8YFLogxK

U2 - 10.1063/1.5100231

DO - 10.1063/1.5100231

M3 - Article

C2 - 31272179

AN - SCOPUS:85068485114

VL - 151

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 1

M1 - 014103

ER -