A practical first-principles band-theory approach to the study of correlated materials
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- Filippetti, A. & Fiorentini, V. Eur. Phys. J. B (2009) 71: 139. doi:10.1140/epjb/e2009-00313-2
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.