A practical first-principles band-theory approach to the study of correlated materials

Self-interaction corrected local-density-functional theory
Colloquium

Abstract

The ever growing applicative importance of correlated materials, such as e.g. magnetic and superconducting oxides, urgently calls for a realistic and affordable description based on first-principles approaches. In this colloquium we review the formulation of pseudo-self-interaction-corrected local-density-functional theory (pSIC), and discuss its relation with comparable methods (LDA+U and hybrid functionals). We extend the approach proposing a practical way to calculate quantum forces, which were previously unavailable in this framework. We then consider a number of recent applications demonstrating the usefulness and accuracy of the method.

PACS

71.10.-w Theories and models of many-electron systems 71.15.Mb Density functional theory, local density approximation, gradient and other corrections 71.28.+d Narrow-band systems; intermediate-valence solids 75.10.-b General theory and models of magnetic ordering 

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Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2009

Authors and Affiliations

  1. 1.CNR-INFM SLACS, and Dipartimento di FisicaUniversità di CagliariMonserrato (CA)Italy

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