Abstract
The possibilities of the Hohenberg-Kohn-Sham local density theory are explored in view of recent advances in the theory of the interacting electron gas. The authors discuss and provide numerical data for the effective exchange-correlation potentials mu xc for ground state problems and Vxc for excitation spectra. The potential mu xc(r) is written as a factor beta ( rho (r)), which depends on the local density rho (r), times the Kohn-Sham-Gaspar potential mu x=-e2kF/ pi . The factor beta , which is represented by a simple analytical formula, varies between 1 for very high densities and about 1.5 for very low densities, where mu xc thus approaches the Slater approximation. The potential Vxc is given in the form of a table. The explicit predictions of the approximate theories are mapped in their linearized versions. The theory is also developed for the case when the ion cores are treated separately, and the local density approximation is applied only to the valence electrons.
Keywords
Valence (chemistry)PhysicsLocal-density approximationDensity functional theoryElectronQuantum mechanicsSimple (philosophy)CorrelationExcitationValence electronAtomic physicsMathematicsStatistical physicsMathematical physicsGeometry
Affiliated Institutions
Related Publications
Exchange-correlation potential with correct asymptotic behavior
In this work we analyze the properties of the exchange-correlation potential in the Kohn-Sham form of density-functional theory, which leads to requirements for approximate pote...
Kohn-Sham potentials and exchange and correlation energy densities from one- and two-electron density matrices for<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Li</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mo>,</mml:mo></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">N</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mo>,</mml:mo></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">F</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>
A definition of key quantities of the Kohn-Sham form of density-functional theory such as the exchange-correlation potential ${v}_{\mathrm{xc}}$ and the energy density ${\ensure...
Effective One-Electron Potential in the Kohn—Sham Molecular Orbital Theory
Density functional theory has received great interest mostly because of the accurate bonding energies and related properties (geometries, force constants) it provides. However, ...
Density-functional thermochemistry. II. The effect of the Perdew–Wang generalized-gradient correlation correction
In an earlier paper [A. D. Becke, J. Chem. Phys. 96, 2155 (1992)], Kohn–Sham density-functional calculations of the total atomization energies of the 55 molecules of the Gaussia...
Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism
The aim of this paper is to advocate the usefulness of the spin-density-functional (SDF) formalism. The generalization of the Hohenberg-Kohn-Sham scheme to and SDF formalism is ...
Publication Info
- Year
- 1971
- Type
- article
- Volume
- 4
- Issue
- 14
- Pages
- 2064-2083
- Citations
- 3303
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
3303
OpenAlex
Cite This
Lars Hedin,
Bengt I. Lundqvist
(1971).
Explicit local exchange-correlation potentials.
Journal of Physics C Solid State Physics
, 4
(14)
, 2064-2083.
https://doi.org/10.1088/0022-3719/4/14/022
Identifiers
- DOI
- 10.1088/0022-3719/4/14/022