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

Journal Article · · Computation
 [1];  [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
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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.

Research Organization:
Lawrence Livermore National Lab., Livermore, CA (United States)
Sponsoring Organization:
USDOE
Grant/Contract Number:
AC52-07NA27344
OSTI ID:
1281663
Report Number(s):
LLNL-JRNL-694518
Journal Information:
Computation, Vol. 4, Issue 3; ISSN 2079-3197
Publisher:
MDPICopyright Statement
Country of Publication:
United States
Language:
English

References (16)

Inhomogeneous Electron Gas journal November 1964
Self-Consistent Equations Including Exchange and Correlation Effects journal November 1965
Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem journal December 1979
Electron densities in search of Hamiltonians journal September 1982
v -Representability and Density Functional Theory journal October 1983
Hohenberg-Kohn theorem and non-V-representable densities journal August 1983
v -representability for noninteracting systems journal January 1993
Reformulation of density functional theory for N-representable densities and the resolution of the v-representability problem journal February 2016
Computationally simple, analytic, closed form solution of the Coulomb self-interaction problem in Kohn–Sham density functional theory journal May 2012
On a solution of the self-interaction problem in Kohn–Sham density functional theory journal October 2014
Solving the self-interaction problem in Kohn–Sham density functional theory: Application to atoms journal April 2015
Density Functionals for the Energy of Electronic Systems: Explicit Variational Construction journal May 1988
Density driven self-consistent field method. II. construction of all one-particle wavefunctions that are orthonormal and sum up to a given density journal April 1989
Zur wellenmechanischen Behandlung von Vielkörperproblemen journal January 1955
Orthonormal orbitals for the representation of an arbitrary density journal August 1981
New approach to the calculation of density functionals journal August 1983

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Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
density functional theory
v-representability
constrained search