Local temperature in an electronic system

Nagy, Robert G. Parr, Shubin Liu

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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 3/2ρ(r)kT(r)=1/8[Formula Presented][(∇[Formula Presented]⋅∇[Formula Presented])/[Formula Presented]], where ρ(r) is the total electron density and the [Formula Presented] 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.

Original languageEnglish
Pages (from-to)3117-3121
Number of pages5
JournalPhysical Review A - Atomic, Molecular, and Optical Physics
Volume53
Issue number5
DOIs
Publication statusPublished - Jan 1 1996

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ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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