A practical first-principles band-theory approach to the study of correlated materials: Self-interaction corrected local-density-functional theory

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-d...

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Bibliographic Details
Published in:The European physical journal. B, Condensed matter physics Condensed matter physics, 2009-09, Vol.71 (2), p.139-183
Main Authors: Filippetti, A., Fiorentini, V.
Format: Article
Language:English
Subjects:
Colloquium
Complex Systems
Condensed Matter Physics
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Electron states
Exact sciences and technology
Fluid- and Aerodynamics
Methods of electronic structure calculations
Physics
Physics and Astronomy
Solid State Physics
Strongly correlated systems
heavy fermions
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Summary: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.
ISSN:1434-6028
1434-6036
DOI:10.1140/epjb/e2009-00313-2