Self-interaction-corrected pseudopotential scheme for magnetic and strongly-correlated systems
Year: 2003
Type: article
Abstract: Local-spin-density-functional (LSDA) 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 nonlocal, pseudopotentiallike 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.
Authors: Alessio Filippetti, Nicola A. Spaldin
Institution: University of California, Santa Barbara
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2025870448