A self-interaction corrected pseudopotential scheme for magnetic and strongly-correlated systems

Details A self-interaction corrected pseudopotential scheme for magnetic and strongly-correlated systems A self-interaction corrected pseudopotential scheme for magnetic and strongly-correlated systems

2003-03-03

arxiv.org/abs/cond-mat/0303042v1

Physics

Condensed Matter

Materials Science

18 pages, 14 figures

Scientific paper

10.1103/PhysRevB.67.125109

Local-spin-density functional calculations may be affected by severe errors when applied to the study of magnetic and strongly-correlated materials. Some of these faults can be traced back to the presence of the spurious self-interaction in the density functional. Since the application of a fully self-consistent self-interaction correction is highly demanding even for moderately large systems, we pursue a strategy of approximating the self-interaction corrected potential with a non-local, pseudopotential-like projector, first generated within the isolated atom and then updated during the self-consistent cycle in the crystal. This scheme, whose implementation is totally uncomplicated and particularly suited for the pseudopotental formalism, dramatically improves the LSDA results for a variety of compounds with a minimal increase of computing cost.

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