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

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.

Authors:
 [1];  [1]
  1. 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):
LLNL-JRNL-694518
Journal ID: ISSN 2079-3197
Grant/Contract Number:  
AC52-07NA27344
Resource Type:
Accepted Manuscript
Journal Name:
Computation
Additional Journal Information:
Journal Volume: 4; Journal Issue: 3; Journal ID: ISSN 2079-3197
Publisher:
MDPI
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; density functional theory; v-representability; constrained search

Citation Formats

Dane, Markus, and Gonis, Antonios. On the v-representabilty problem in density functional theory: Application to non-interacting systems. United States: N. p., 2016. Web. doi:10.3390/computation4030024.
Dane, Markus, & Gonis, Antonios. On the v-representabilty problem in density functional theory: Application to non-interacting systems. United States. doi:10.3390/computation4030024.
Dane, Markus, and Gonis, Antonios. Tue . "On the v-representabilty problem in density functional theory: Application to non-interacting systems". United States. doi:10.3390/computation4030024. https://www.osti.gov/servlets/purl/1281663.
@article{osti_1281663,
title = {On the v-representabilty problem in density functional theory: Application to non-interacting 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 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.},
doi = {10.3390/computation4030024},
journal = {Computation},
number = 3,
volume = 4,
place = {United States},
year = {2016},
month = {7}
}

Journal Article:
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