Theoretical unification of hybrid-DFT and DFT+U methods for the treatment of localized orbitals

Ivády, Viktor and Armiento, R. and Szász, Krisztián and Janzén, E. and Gali, Ádám and Abrikosov, I. A. (2014) Theoretical unification of hybrid-DFT and DFT+U methods for the treatment of localized orbitals. PHYSICAL REVIEW B, 90 (3). ISSN 2469-9950

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Abstract

We formulate the on-site occupation dependent exchange correlation energy and effective potential of hybrid functionals for localized states and connect them to the on-site correction term of the DFT+U method. Our derivation provides a theoretical justification for adding a DFT+U-like onsite potential in hybrid DFT calculations to resolve issues caused by overscreening of localized states. The resulting scheme, hybrid- DFT+Vw, is tested for chromium impurity in wurtzite AlN and vanadium impurity in 4H-SiC, which are paradigm examples of systems with different degree of localization between host and impurity orbitals.

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