Self-interaction correction scheme for a full-potential linear muffin-tin orbital method
(English)Manuscript (preprint) (Other (popular science, discussion, etc.))
The self-interaction correction has been implemented in a full-potential linear muffin-tin orbital (FP-LMTO) scheme. The method is tested on several known materials where self-interaction is important; transition metal oxides and rare-earth elements. We find in general good agreement with previous implementations based on the atomic-sphere approximation. The implementation can be used for an crystal structure, without geometrical constraints. In addition, it is possible to consider non-spherical components to the electron density, which in self-interaction corrected electronic structure methods poses a particularly challenging problem, which is analyzed in detail.
IdentifiersURN: urn:nbn:se:uu:diva-109681OAI: oai:DiVA.org:uu-109681DiVA: diva2:273449