### Abstract

The thermodynamical interpretation of the density functional theory for an electronic ground state is revisited. Ghosh et al. invented the thermodynamical transcription of the ground-state density functional theory into a local thermodynamics. They introduced the idea of the local temperature that varies from point to point. The local temperature is defined via the kinetic energy density. The kinetic energy density is not uniquely defined, usually the everywhere positive gradient form is applied. Now we prove that it is possible selecting the kinetic energy density so that the local temperature be a constant for the whole system under consideration. The kinetic energy density is proportional to the electron density and the temperature is proportional to the kinetic energy. Furthermore, the kinetic energy density corresponding to the constant temperature, maximizes the information entropy.

Original language | English |
---|---|

Article number | e25396 |

Journal | International Journal of Quantum Chemistry |

Volume | 117 |

Issue number | 16 |

DOIs | |

Publication status | Published - Aug 15 2017 |

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### Keywords

- density functional theory
- information entropy
- thermodynamical transcription

### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry

### Cite this

**Thermodynamical transcription of the density functional theory with constant temperature.** / Nagy, A.

Research output: Contribution to journal › Article

}

TY - JOUR

T1 - Thermodynamical transcription of the density functional theory with constant temperature

AU - Nagy, A.

PY - 2017/8/15

Y1 - 2017/8/15

N2 - The thermodynamical interpretation of the density functional theory for an electronic ground state is revisited. Ghosh et al. invented the thermodynamical transcription of the ground-state density functional theory into a local thermodynamics. They introduced the idea of the local temperature that varies from point to point. The local temperature is defined via the kinetic energy density. The kinetic energy density is not uniquely defined, usually the everywhere positive gradient form is applied. Now we prove that it is possible selecting the kinetic energy density so that the local temperature be a constant for the whole system under consideration. The kinetic energy density is proportional to the electron density and the temperature is proportional to the kinetic energy. Furthermore, the kinetic energy density corresponding to the constant temperature, maximizes the information entropy.

AB - The thermodynamical interpretation of the density functional theory for an electronic ground state is revisited. Ghosh et al. invented the thermodynamical transcription of the ground-state density functional theory into a local thermodynamics. They introduced the idea of the local temperature that varies from point to point. The local temperature is defined via the kinetic energy density. The kinetic energy density is not uniquely defined, usually the everywhere positive gradient form is applied. Now we prove that it is possible selecting the kinetic energy density so that the local temperature be a constant for the whole system under consideration. The kinetic energy density is proportional to the electron density and the temperature is proportional to the kinetic energy. Furthermore, the kinetic energy density corresponding to the constant temperature, maximizes the information entropy.

KW - density functional theory

KW - information entropy

KW - thermodynamical transcription

UR - http://www.scopus.com/inward/record.url?scp=85018892598&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85018892598&partnerID=8YFLogxK

U2 - 10.1002/qua.25396

DO - 10.1002/qua.25396

M3 - Article

AN - SCOPUS:85018892598

VL - 117

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

IS - 16

M1 - e25396

ER -