Self-consistent Hartree-Fock and screened-exchange calculations in solids: Application to silicon
- 15 September 1986
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 34 (6) , 4405-4408
- https://doi.org/10.1103/physrevb.34.4405
Abstract
A simple procedure to perform Hartree-Fock calculations in solids using extended basis functions is proposed. The method also applies when correlation is added with the self-consistent Coulomb-hole-plus-screened-exchange (COHSEX) scheme. Application to silicon in the pseudopotential approach yields excitation energies which agree with recent results by Hybertsen and Louie. We find that the simple diagonal COHSEX approximation does not provide satisfactory indirect excitation energies in silicon but is quite accurate for the direct ones.Keywords
This publication has 19 references indexed in Scilit:
- Electron correlation and the band gap in ionic crystalsPhysical Review B, 1985
- First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and InsulatorsPhysical Review Letters, 1985
- Non-local density functional theory for the electronic and structural properties of semiconductorsSolid State Communications, 1984
- Exchange-correlation potential for one-electron excitations in a semiconductorSolid State Communications, 1984
- Density-Functional Theory of the Energy GapPhysical Review Letters, 1983
- Density-Functional Theory of Excitation Spectra of Semiconductors: Application to SiPhysical Review Letters, 1983
- Dynamical aspects of correlation corrections in a covalent crystalPhysical Review B, 1982
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965
- New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas ProblemPhysical Review B, 1965
- Inhomogeneous Electron GasPhysical Review B, 1964