Hubbard-Corrected DFT Energy Functionals: The LDA + U Description of Correlated Systems

Burak Himmetoglu*, Andrea Floris, Stefano de Gironcoli, Matteo Cococcioni

*Corresponding author for this work

Research output: Contribution to journalLiterature reviewpeer-review

541 Citations (Scopus)

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.

Original languageEnglish
Article numberN/A
Pages (from-to)14-49
Number of pages36
JournalINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume114
Issue number1
DOIs
Publication statusPublished - 5 Jan 2014

Keywords

  • LDA plus U
  • strongly correlated systems
  • transition metal compounds
  • LIGHT-EMITTING DEVICES
  • AB-INITIO CALCULATIONS
  • MEAN-FIELD THEORY
  • ELECTRONIC-STRUCTURE CALCULATIONS
  • CYCLOMETALATED IRIDIUM COMPLEXES
  • TRANSITION-METAL OXIDES
  • FALICOV-KIMBALL MODEL
  • DENSITY FUNCTIONALS
  • PERTURBATION-THEORY
  • CRYSTAL-STRUCTURE

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