Published September 13, 2004 | Version v1
Journal article

On the relation between the Hartree-Fock and Kohn-Sham approaches

  • 1. A.F. Ioffe Physical-Technical Institute, 194021 St. Petersburg (Russian Federation)
  • 2. Racah Institute of Physics, Hebrew University, 91904 Jerusalem (Israel)
  • 3. CTSPS, Clark Atlanta University, Atlanta, GA 30314 (United States)
  • 4. Petersburg Nuclear Physics Institute, 188300 Gatchina (Russian Federation)
  • 5. Queen's University of Belfast, Belfast BT7 1NN (United Kingdom)

Description

We show that the Hartree-Fock (HF) results cannot be reproduced within the framework of Kohn-Sham (KS) theory because the single-particle densities of finite systems obtained within the HF calculations are not v-representable, i.e., do not correspond to any ground state of a N non-interacting electron systems in a local external potential. For this reason, the KS theory, which finds a minimum on a different subset of all densities, can overestimate the ground state energy, as compared to the HF result. The discrepancy between the two approaches provides no grounds to assume that either the KS theory or the density functional theory suffers from internal contradictions

Additional details

Identifiers

DOI
10.1016/j.physleta.2004.07.044;
arXiv
arXiv:cond-mat/0402154v2;
PII
S0375-9601(04)01058-8;

Publishing Information

Journal Title
Physics Letters. A
Journal Volume
330
Journal Issue
1-2
Journal Page Range
p. 10-15
ISSN
0375-9601
CODEN
PYLAAG

INIS

Country of Publication
Netherlands
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
36054694
Subject category
S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS;
Descriptors DEI
DENSITY FUNCTIONAL METHOD; ELECTRONS; GROUND STATES; HARTREE-FOCK METHOD; POTENTIALS
Descriptors DEC
CALCULATION METHODS; ELEMENTARY PARTICLES; ENERGY LEVELS; FERMIONS; LEPTONS; VARIATIONAL METHODS

Optional Information

Copyright
Copyright (c) 2004 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.