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Thermodynamical transcription of the density functional theory with constant temperature

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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… Click to show full 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.

Keywords: density functional; kinetic energy; temperature; density; functional theory

Journal Title: International Journal of Quantum Chemistry
Year Published: 2017

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