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

Self-interaction corrected local-density-functional theory

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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.

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

    A. Filippetti & V. Fiorentini

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  1. A. Filippetti
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  2. V. Fiorentini
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Filippetti, A., Fiorentini, V. A practical first-principles band-theory approach to the study of correlated materials. Eur. Phys. J. B 71, 139–183 (2009). https://doi.org/10.1140/epjb/e2009-00313-2

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