Hubbard-corrected DFT energy functionals: the LDA+U description of correlated systems

Himmetoglu, Burak and Floris, Andrea and de Gironcoli, Stefano and Cococcioni, Matteo (2014) Hubbard-corrected DFT energy functionals: the LDA+U description of correlated systems. International Journal of Quantum Chemistry, 114 (1). pp. 14-49. ISSN 0020-7608

Full content URL: http://dx.doi.org/10.1002/qua.24521

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Item Type:Article
Item Status:Live Archive

Abstract

The aim of this review article is to assess the descriptive capabilities of the Hubbard-rooted LDA+U method and to clarify the conditions under which it can be expected to be most predictive. The article illustrates the theoretical foundation of LDA+U and prototypical applications to the study of correlated materials, discusses the most relevant approximations used in its formulation, and makes a comparison with other approaches also developed for similar purposes. Open “issues” of the method are also discussed, including the calculation of the electronic couplings (the Hubbard U), the precise expression of the corrective functional and the possibility to use LDA+U for other classes of materials. The second part of the article presents recent extensions to the method and illustrates the significant improvements they have obtained in the description of several classes of different systems. The conclusive section finally discusses possible future developments of LDA+U to further enlarge its predictive power and its range of applicability.

Keywords:Superconductivity, JCOpen
Subjects:F Physical Sciences > F321 Solid state Physics
Divisions:College of Science > School of Mathematics and Physics
ID Code:22791
Deposited On:07 Jun 2016 15:31

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