Eur. Phys. J. B 71, 139-183 (2009)
https://doi.org/10.1140/epjb/e2009-00313-2

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

Self-interaction corrected local-density-functional theory

CNR-INFM SLACS, and Dipartimento di Fisica, Università di Cagliari, 09042 Monserrato (CA), Italy

Corresponding author: ^a vincenzo.fiorentini@dsf.unica.it

Received: 18 April 2009
Revised: 10 July 2009
Published online: 26 September 2009

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.