Hubbard-Corrected DFT Energy Functionals: The LDA + U Description of Correlated Systems (Articolo in rivista)

Type

• Prodotto della ricerca (Classe)
• Articolo in rivista (Classe)

Label

• Hubbard-Corrected DFT Energy Functionals: The LDA + U Description of Correlated Systems (Articolo in rivista) (literal)

Anno

• 2014-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1002/qua.24521 (literal)

Alternative label

• Himmetoglu, Burak; Floris, Andrea; de Gironcoli, Stefano; Cococcioni, Matteo (2014)
  Hubbard-Corrected DFT Energy Functionals: The LDA + U Description of Correlated Systems
  in International journal of quantum chemistry
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Himmetoglu, Burak; Floris, Andrea; de Gironcoli, Stefano; Cococcioni, Matteo (literal)

Pagina inizio

• 14 (literal)

Pagina fine

• 49 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 114 (literal)

Rivista

• International journal of quantum chemistry (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali

• 36 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo

• 1 (literal)

Note

• ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• University of Minnesota System; Kings Coll London; International School for Advanced Studies; CNR IOM Democritos Simulat Ctr (literal)

Titolo

• Hubbard-Corrected DFT Energy Functionals: The LDA + U Description of Correlated Systems (literal)

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. (c) 2013 Wiley Periodicals, Inc. (literal)

Prodotto di

• MD.P06.025.001 Teoria, simulazione e progetto assistito dal calcolatore di materiali nanostrutturati (MD.P06.025.002) (Modulo)

Autore CNR

• STEFANO MARIA DE GIRONCOLI (Persona)

Insieme di parole chiave

• Keywords of "Hubbard-Corrected DFT Energy Functionals: The LDA + U Description of Correlated Systems" (Insieme di parole chiave)

Incoming links:

Autore CNR di

• STEFANO MARIA DE GIRONCOLI (Persona)

Prodotto

• MD.P06.025.001 Teoria, simulazione e progetto assistito dal calcolatore di materiali nanostrutturati (MD.P06.025.002) (Modulo)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• International journal of quantum chemistry (Rivista)

Insieme di parole chiave di

• Keywords of "Hubbard-Corrected DFT Energy Functionals: The LDA + U Description of Correlated Systems" (Insieme di parole chiave)