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

FILIPPETTI, ALESSIO;FIORENTINI, VINCENZO

2009-01-01

---

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.