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
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
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2009
