Thermodynamics in Density-Functional Theory and Force Theorems | Zendy

Junzo Chihara | Zendy; M. Yamagiwa | Zendy

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Thermodynamics in Density-Functional Theory and Force Theorems

Author(s) -

Junzo Chihara,

M. Yamagiwa

Publication year - 2004

Publication title -

progress of theoretical physics

Language(s) - English

Resource type - Journals

eISSN - 1347-4081

pISSN - 0033-068X

DOI - 10.1143/ptp.111.339

Subject(s) - physics , simple (philosophy) , statistical physics , density functional theory , functional theory , set (abstract data type) , thermodynamics , theoretical physics , classical mechanics , quantum mechanics , philosophy , epistemology , computer science , programming language

The density-functional (DF) theory provides a simple method for calculatingthe properties of an interacting system under an external potential byassociating it with a corresponding non-interacting system. Here, we find somerelations in this non-interacting system, which can enable us to set up thethermodynamical relations for a neutral electron-nucleus mixture in terms ofquantities of the non-interacting system and the exchange-correlation effect.In this way, Andersen's force theorems are clearly described and easily provedin conjunction with other types of force theorems, Janak's theorem extended toa finite-temperature system, pressure formulas and some thermodynamicalrelations. For this purpose, the thermodynamics in the DF theory is presentedin a systematic and explicit way.Comment: 18 pages with no figure; corrected typo

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