Published September 2006 | Version v1
Journal article

Explicit density-functional exchange potential with correct asymptotic behavior

  • 1. National Institute for Materials Science, Advanced Electronic Materials Center, Namiki 1-1, Tsukuba, Ibaraki, 305-0044 (Japan)

Description

In this paper, a density-functional exchange potential is proposed. The suggested exchange potential reproduces the correct asymptotic behavior of finite systems: -1/r, without significant increase in computational costs over a local-density approximation. Our model exchange potential, which is an explicit functional of a density and the gradient of the density, is given by a hybridization procedure of a Hartree potential and the homogeneous electron gas limit of the exchange potential. Since the Hartree potential behaves as N/r in an asymptotic region with N number of electrons, it is utilized for achieving the correct -1/r asymptotic behavior in our model exchange potential. We found that the suggested exchange potential can yield very good estimates for the ionization potential of atoms and ions from the highest occupied orbital energies

Additional details

Identifiers

Publishing Information

Journal Title
Physical Review. A
Journal Volume
74
Journal Issue
3
Journal Page Range
p. 032505-032505.7
ISSN
1050-2947
CODEN
PLRAAN

INIS

Country of Publication
United States
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
38029873
Subject category
S74: ATOMIC AND MOLECULAR PHYSICS;
Descriptors DEI
ATOMS; DENSITY FUNCTIONAL METHOD; ELECTRON GAS; ELECTRONS; HARTREE-FOCK METHOD; IONIZATION POTENTIAL; IONS; POTENTIALS
Descriptors DEC
APPROXIMATIONS; CALCULATION METHODS; CHARGED PARTICLES; ELEMENTARY PARTICLES; FERMIONS; LEPTONS; VARIATIONAL METHODS

Optional Information

Notes
(c) 2006 The American Physical Society