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Computation 2016, 4(3), 24;

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.
Author to whom correspondence should be addressed.
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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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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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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