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

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

International journal of quantum chemistry, 2014-01, Vol.114 (1), p.14-49 [Periódico revisado por pares]

Hoboken: Blackwell Publishing Ltd

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  • Título:
    Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems
  • Autor: Himmetoglu, Burak ; Floris, Andrea ; de Gironcoli, Stefano ; Cococcioni, Matteo
  • Assuntos: Chemistry ; LDA+U ; Physical chemistry ; Quantum physics ; strongly correlated systems ; transition metal compounds
  • É parte de: International journal of quantum chemistry, 2014-01, Vol.114 (1), p.14-49
  • Notas: ArticleID:QUA24521
    istex:5817FDE9EBAD16F71E9B711302B16E7AAA727386
    ark:/67375/WNG-49THW2KF-Z
    US National Science Foundation CAREER award - No. DMR 1151738
    This article was published online on 26 July 2013. An error was subsequently identified. This notice is included in the online and print version to indicate that both have been corrected on 16 August 2013.
  • Descrição: 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. The modeling of strongly correlated materials is still a significant challenge for ab initio calculations. This article discusses the LDA+U method, reviewing its theoretical foundations, the most commonly used approximations, and recent extensions to its formulation. The aim is to highlight merits and difficulties of this approach in describing the ground state of correlated systems, and to precisely assess the conditions under which it can be expected to be most predictive.
  • Editor: Hoboken: Blackwell Publishing Ltd
  • Idioma: Inglês;Francês;Alemão
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