Abstract
We obtain an accurate density-functional exchange-correlation potential, ${V}_{\mathrm{xc}}(\mathrm{r})$, for silicon, from calculations of the self-energy $\ensuremath{\Sigma}(\mathrm{r},{\mathrm{r}}^{\ensuremath{'}},\ensuremath{\omega})$. No local-density approximation (LDA) is used for ${V}_{\mathrm{xc}}$. The band structure with this ${V}_{\mathrm{xc}}$ is in remarkably close agreement with that obtained with the LDA, while both differ significantly from the quasiparticle spectrum of $\ensuremath{\Sigma}$. The 50% band-gap error found in LDA calculations is therefore not caused by the LDA but by the discontinuity, $\ensuremath{\Delta}$, in the exact ${V}_{\mathrm{xc}}$ on addition of an electron.
Keywords
PhysicsQuasiparticleDiscontinuity (linguistics)Local-density approximationSigmaOmegaSiliconBand gapElectronEnergy (signal processing)Electronic band structureCondensed matter physicsAtomic physicsElectronic correlationElectronic structureQuantum mechanicsSuperconductivity
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Publication Info
- Year
- 1986
- Type
- article
- Volume
- 56
- Issue
- 22
- Pages
- 2415-2418
- Citations
- 800
- Access
- Closed
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Cite This
R. W. Godby,
Michael Schlüter,
L. J. Sham
(1986).
Accurate Exchange-Correlation Potential for Silicon and Its Discontinuity on Addition of an Electron.
Physical Review Letters
, 56
(22)
, 2415-2418.
https://doi.org/10.1103/physrevlett.56.2415
Identifiers
- DOI
- 10.1103/physrevlett.56.2415