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

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:
OSTI Identifier:
1281663
Report Number(s):
LLNL-JRNL--694518
Journal ID: ISSN 2079-3197
Grant/Contract Number:
AC52-07NA27344
Type:
Accepted Manuscript
Journal Name:
Computation
Additional Journal Information:
Journal Volume: 4; Journal Issue: 3; Journal ID: ISSN 2079-3197
Publisher:
MDPI
Research Org:
Lawrence Livermore National Lab., Livermore, CA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY density functional theory; v-representability; constrained search