Thermodynamical transcription of density functional theory with minimum Fisher information

Thermodynamical transcription of density functional theory with minimum Fisher information Chemical Physics Letters 695 (2018) 149–152 Contents lists available at ScienceDirect Chemical Physics Letters journal homepage: www.elsevier.com/locate/cplett Research paper Thermodynamical transcription of density functional theory with minimum Fisher information Á. Nagy Department of Theoretical Physics, University of Debrecen, H–4002 Debrecen, Hungary article i nfo abstract Article history: Ghosh, Berkowitz and Parr designed a thermodynamical transcription of the ground-state density func- Received 22 December 2017 tional theory and introduced a local temperature that varies from point to point. The theory, however, is In final form 6 February 2018 not unique because the kinetic energy density is not uniquely defined. Here we derive the expression of Available online 7 February 2018 the phase-space Fisher information in the GBP theory taking the inverse temperature as the Fisher parameter. It is proved that this Fisher information takes its minimum for the case of constant temper- Keywords: ature. This result is consistent with the recently proven theorem that the phase-space Shannon informa- Fisher information tion entropy attains its maximum at constant temperature. Density functional theory 2018 Elsevier B.V. All rights reserved. 1. Introduction so that the local temperature be a constant for the whole system under consideration. In this case the kinetic energy density http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Chemical Physics Letters Elsevier

Thermodynamical transcription of density functional theory with minimum Fisher information

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Publisher
Elsevier
Copyright
Copyright © 2018 Elsevier B.V.
ISSN
0009-2614
eISSN
1873-4448
D.O.I.
10.1016/j.cplett.2018.02.009
Publisher site
See Article on Publisher Site

Abstract

Chemical Physics Letters 695 (2018) 149–152 Contents lists available at ScienceDirect Chemical Physics Letters journal homepage: www.elsevier.com/locate/cplett Research paper Thermodynamical transcription of density functional theory with minimum Fisher information Á. Nagy Department of Theoretical Physics, University of Debrecen, H–4002 Debrecen, Hungary article i nfo abstract Article history: Ghosh, Berkowitz and Parr designed a thermodynamical transcription of the ground-state density func- Received 22 December 2017 tional theory and introduced a local temperature that varies from point to point. The theory, however, is In final form 6 February 2018 not unique because the kinetic energy density is not uniquely defined. Here we derive the expression of Available online 7 February 2018 the phase-space Fisher information in the GBP theory taking the inverse temperature as the Fisher parameter. It is proved that this Fisher information takes its minimum for the case of constant temper- Keywords: ature. This result is consistent with the recently proven theorem that the phase-space Shannon informa- Fisher information tion entropy attains its maximum at constant temperature. Density functional theory 2018 Elsevier B.V. All rights reserved. 1. Introduction so that the local temperature be a constant for the whole system under consideration. In this case the kinetic energy density

Journal

Chemical Physics LettersElsevier

Published: Mar 1, 2018

References

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