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.