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

2013/07/26 by Burak Himmetoglu, Burak Himmetoḡlu, Andrea Floris +2 · 852 citations
Chemical Engineering · Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Catalysis and Oxidation Reactions #Chemistry #Computational chemistry #Hubbard model #Inorganic Fluorides and Related Compounds #Physics #Quantum mechanics #Statistical physics #cond-mat.mtrl-sci #cond-mat.str-el

paper · pdf · open access · doi:10.1002/qua.24521

published in International Journal of Quantum Chemistry 114(1), 14-49 (Wiley) · 45 pages, 14 figures, 4 tables International Journal of Quantum Chemistry (2013)

openalex publication_date 2013/07/26 · arxiv created 2013/09/13 · arxiv updated 2013/09/17 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

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. © 2013 Wiley Periodicals, Inc.

Citations

• Dynamical Theory of Crystal Lattices

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