On the vrepresentabilty problem in density functional theory: Application to noninteracting systems
Abstract
Based on a computational procedure for determining the functional derivative with respect to the density of any antisymmetric Nparticle wave function for a noninteracting 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 noninteracting systems described by Slater determinants. Here, numerical examples for the cases of a onedimensional squarewell potential with infinite walls and the harmonic oscillator potential illustrate the formalism.
 Authors:

 Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
 Publication Date:
 Research Org.:
 Lawrence Livermore National Lab., Livermore, CA (United States)
 Sponsoring Org.:
 USDOE
 OSTI Identifier:
 1281663
 Report Number(s):
 LLNLJRNL694518
Journal ID: ISSN 20793197
 Grant/Contract Number:
 AC5207NA27344
 Resource Type:
 Accepted Manuscript
 Journal Name:
 Computation
 Additional Journal Information:
 Journal Volume: 4; Journal Issue: 3; Journal ID: ISSN 20793197
 Publisher:
 MDPI
 Country of Publication:
 United States
 Language:
 English
 Subject:
 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; density functional theory; vrepresentability; constrained search
Citation Formats
Dane, Markus, and Gonis, Antonios. On the vrepresentabilty problem in density functional theory: Application to noninteracting systems. United States: N. p., 2016.
Web. doi:10.3390/computation4030024.
Dane, Markus, & Gonis, Antonios. On the vrepresentabilty problem in density functional theory: Application to noninteracting systems. United States. doi:10.3390/computation4030024.
Dane, Markus, and Gonis, Antonios. Tue .
"On the vrepresentabilty problem in density functional theory: Application to noninteracting systems". United States. doi:10.3390/computation4030024. https://www.osti.gov/servlets/purl/1281663.
@article{osti_1281663,
title = {On the vrepresentabilty problem in density functional theory: Application to noninteracting systems},
author = {Dane, Markus and Gonis, Antonios},
abstractNote = {Based on a computational procedure for determining the functional derivative with respect to the density of any antisymmetric Nparticle wave function for a noninteracting 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 noninteracting systems described by Slater determinants. Here, numerical examples for the cases of a onedimensional squarewell potential with infinite walls and the harmonic oscillator potential illustrate the formalism.},
doi = {10.3390/computation4030024},
journal = {Computation},
number = 3,
volume = 4,
place = {United States},
year = {2016},
month = {7}
}
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