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Computation 2016, 4(3), 24; doi:10.3390/computation4030024

On the v-Representabilty Problem in Density Functional Theory: Application to Non-Interacting Systems

Lawrence Livermore National Laboratory, P.O. Box 808, L-372, Livermore, CA 94551, USA
These authors contributed equally to this work.
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Academic Editors: Karlheinz Schwarz and Agnes Nagy
Received: 1 June 2016 / Revised: 28 June 2016 / Accepted: 29 June 2016 / Published: 5 July 2016
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Abstract

Based on a computational procedure for determining the functional derivative with respect to the density of any antisymmetric N-particle wave function for a non-interacting system that leads to the density, we devise a test as to whether or not a wave function known to lead to a given density corresponds to a solution of a Schrödinger equation for some potential. We examine explicitly the case of non-interacting systems described by Slater determinants. Numerical examples for the cases of a one-dimensional square-well potential with infinite walls and the harmonic oscillator potential illustrate the formalism. View Full-Text
Keywords: density functional theory; v-representability; constrained search density functional theory; v-representability; constrained search
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Däne, M.; Gonis, A. On the v-Representabilty Problem in Density Functional Theory: Application to Non-Interacting Systems. Computation 2016, 4, 24.

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