Trivial constraints on orbital-free kinetic energy density functionals

Trivial constraints on orbital-free kinetic energy density functionals Chemical Physics Letters 695 (2018) 190–193 Contents lists available at ScienceDirect Chemical Physics Letters journal homepage: www.elsevier.com/locate/cplett Research paper a a,b,⇑ Kai Luo , S.B. Trickey Quantum Theory Project, Departments of Physics, University of Florida, Gainesville, FL 32611, United States Quantum Theory Project, Departments of Physics and of Chemistry, University of Florida, Gainesville, FL 32611, United States ar ti c l e i nf o ab stra ct Article history: Approximate kinetic energy density functionals (KEDFs) are central to orbital-free density functional the- Received 13 December 2017 ory. Limitations on the spatial derivative dependencies of KEDFs have been claimed from differential vir- In final form 1 February 2018 ial theorems. We identify a central defect in the argument: the relationships are not true for an arbitrary Available online 8 February 2018 density but hold only for the minimizing density and corresponding chemical potential. Contrary to the claims therefore, the relationships are not constraints and provide no independent information about the spatial derivative dependencies of approximate KEDFs. A simple argument also shows that validity for arbitrary v-representable densities is not restored by appeal to the density-potential bijection. 2018 Elsevier B.V. All rights reserved. 1. Introduction difference is a surface integral http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Chemical Physics Letters Elsevier

Trivial constraints on orbital-free kinetic energy density functionals

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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.2018.02.002
Publisher site
See Article on Publisher Site

Abstract

Chemical Physics Letters 695 (2018) 190–193 Contents lists available at ScienceDirect Chemical Physics Letters journal homepage: www.elsevier.com/locate/cplett Research paper a a,b,⇑ Kai Luo , S.B. Trickey Quantum Theory Project, Departments of Physics, University of Florida, Gainesville, FL 32611, United States Quantum Theory Project, Departments of Physics and of Chemistry, University of Florida, Gainesville, FL 32611, United States ar ti c l e i nf o ab stra ct Article history: Approximate kinetic energy density functionals (KEDFs) are central to orbital-free density functional the- Received 13 December 2017 ory. Limitations on the spatial derivative dependencies of KEDFs have been claimed from differential vir- In final form 1 February 2018 ial theorems. We identify a central defect in the argument: the relationships are not true for an arbitrary Available online 8 February 2018 density but hold only for the minimizing density and corresponding chemical potential. Contrary to the claims therefore, the relationships are not constraints and provide no independent information about the spatial derivative dependencies of approximate KEDFs. A simple argument also shows that validity for arbitrary v-representable densities is not restored by appeal to the density-potential bijection. 2018 Elsevier B.V. All rights reserved. 1. Introduction difference is a surface integral

Journal

Chemical Physics LettersElsevier

Published: Mar 1, 2018

References

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