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
Chemical Physics Letters – Elsevier
Published: Mar 1, 2018
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