Self-interaction-corrected pseudopotential scheme for magnetic and strongly-correlated systems
By A. Filippetti, N. Spaldin. 2003
198 citations recorded by the source corpus.
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.
Subfields: Condensed Matter Physics, Electronic, Optical and Magnetic Materials
View Paper: https://www.semanticscholar.org/paper/bb141fb3110dc5eb0eef229c5422886f1de5bcc0
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In Condensed Matter Physics
In Electronic, Optical and Magnetic Materials
Citations in the corpus
- Orbital-dependent density functionals: Theory and applications (2008, background): “Recently, the effect of the orbital-specific potentials has been mimicked by effectively including SIC-like terms into a pseudopotential scheme Vogel et al., 1996; Stampfl et al., 2000; Filippetti and Spaldin, 2003; Filippetti et al., 2004 .”
- First-Principles Calculations and CALPHAD Modeling of Thermodynamics (2009, methodology): “Various methods have been developed to improve the functionals when such effects are expected, including the ‘‘self-interaction correction’’ (SIC),([71]) the LDA+U approach,([72]) and the dynamic mean field theory (DMFT).”