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American Physical Society, Physical Review A, 5(53), p. 3117-3121, 1996

DOI: 10.1103/physreva.53.3117

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Local temperature in an electronic system

Journal article published in 1996 by A. Nagy, Á. Nagy, Rg Parr, Sb Liu ORCID
This paper is available in a repository.
This paper is available in a repository.

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Abstract

It is argued that the most appropriate definition of the local temperature T(r) for the ground state of an electronic system is provided by the formula 3/2rho(r)kT(r)=1/8∑i[(∇rhoi.∇rhoi)/rhoi], where rho(r) is the total electron density and the rhoi are Kohn-Sham orbital densities. T(r) is everywhere non-negative. For atoms, T(r) is nearly stepwise constant. T(r) behaves very much like the Politzer average local ionization energy index. Accordingly, T(r) measures reactivity toward attack by an electron-attracting reagent. Exchange energies and Compton profiles are calculated for several atoms using this definition of the local temperature.