Abstract
The exchange-correlation energy of a jellium metal surface is analyzed in terms of the wavelength of the fluctuations that contribute to it, using a three-dimensional scheme different from that used by other authors. It is shown that with this scheme there exists an exact limiting form at long wavelengths which includes all many-body correlations and which is independent of the surface density profile. The local-density approximation is formulated as a function of wavelength, and it is shown to be exact at short wavelength. The interpolation scheme between these limits, which was discussed previously, is formulated and checked more completely and used to calculate surface energies.
Keywords
JelliumWavelengthPhysicsSurface (topology)Interpolation (computer graphics)Energy (signal processing)Computational physicsOpticsQuantum mechanicsClassical mechanicsMathematicsGeometryElectron
Affiliated Institutions
Related Publications
Is the Local Density Approximation Exact for Short Wavelength Fluctuations?
A commonly cited reason for the success of the local spin density (LSD) approximation is that it correctly accounts for short wavelength contributions to the exchange-correlatio...
Theory of nonuniform electronic systems. I. Analysis of the gradient approximation and a generalization that works
A complete wave-vector analysis has been made of the gradient coefficient for the exchange-correlation energy of a nonuniform electronic system. It is shown that the majority of...
Correlation Energy of a Free Electron Gas
The limits of validity of the correlation-energy calculations in the regions of high density, low density, and actual metallic electron densities are discussed. Simple physical ...
Exact Kohn-Sham scheme based on perturbation theory
An exact formal Kohn-Sham scheme is derived with the help of perturbation theory. Through the introduction of a basis set this Kohn-Sham scheme can be used to perform, in princi...
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
Generalized gradient approximations (GGA’s) seek to improve upon the accuracy of the local-spin-density (LSD) approximation in electronic-structure calculations. Perdew and Wang...
Publication Info
- Year
- 1977
- Type
- article
- Volume
- 15
- Issue
- 6
- Pages
- 2884-2901
- Citations
- 1024
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
1024
OpenAlex
Cite This
David C. Langreth,
John P. Perdew
(1977).
Exchange-correlation energy of a metallic surface: Wave-vector analysis.
Physical review. B, Solid state
, 15
(6)
, 2884-2901.
https://doi.org/10.1103/physrevb.15.2884
Identifiers
- DOI
- 10.1103/physrevb.15.2884