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

by *,† and
Lawrence Livermore National Laboratory, P.O. Box 808, L-372, Livermore, CA 94551, USA
*
Author to whom correspondence should be addressed.
These authors contributed equally to this work.
Academic Editors: Karlheinz Schwarz and Agnes Nagy
Computation 2016, 4(3), 24; https://doi.org/10.3390/computation4030024
Received: 1 June 2016 / Revised: 28 June 2016 / Accepted: 29 June 2016 / Published: 5 July 2016
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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MDPI and ACS Style

Däne, M.; Gonis, A. On the v-Representabilty Problem in Density Functional Theory: Application to Non-Interacting Systems. Computation 2016, 4, 24. https://doi.org/10.3390/computation4030024

AMA Style

Däne M, Gonis A. On the v-Representabilty Problem in Density Functional Theory: Application to Non-Interacting Systems. Computation. 2016; 4(3):24. https://doi.org/10.3390/computation4030024

Chicago/Turabian Style

Däne, Markus; Gonis, Antonios. 2016. "On the v-Representabilty Problem in Density Functional Theory: Application to Non-Interacting Systems" Computation 4, no. 3: 24. https://doi.org/10.3390/computation4030024

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