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

摘要

The ever growing applicative importance of correlated materials, such as e.g. magnetic andsuperconducting oxides, urgently calls for a realistic and affordable description based on first-principlesapproaches. 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 func-tionals). We extend the approach proposing a practical way to calculate quantum forces, which werepreviously unavailable in this framework. We then consider a number of recent applications demonstratingthe usefulness and accuracy of the method.