Localized orbitals and single-electron spectrum in self-interaction-corrected density-functional theory
- 15 December 1990
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 42 (17) , 10924-10932
- https://doi.org/10.1103/physrevb.42.10924
Abstract
The density-functional theory for the Hubbard model has been studied within the local-density approximation and its self-interaction-corrected (SIC) version with special reference to a single-particle excitation spectrum. A powerful algorithm based on an idea of simulated annealing has been proposed and applied to obtaining the localized orbitals minimizing the SIC total energy, where off-diagonal Lagrange multipliers are fully taken into account to guarantee orthogonality of the SIC orbitals. The possible prescriptions for calculating a reliable band structure for a half-filled insulating case have been discussed both for the valence and conduction bands.Keywords
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