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DOE OSTI · 1281663

On the v-representabilty problem in density functional theory: Application to non-interacting systems

Dane, Markus·Gonis, Antonios
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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. Here, numerical examples for the cases of a one-dimensional square-well potential with infinite walls and the harmonic oscillator potential illustrate the formalism.

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Dane, Markus, Gonis, Antonios. 2016-07-05. On the v-representabilty problem in density functional theory: Application to non-interacting systems. https://doi.org/10.3390/computation4030024

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