BibSonomy :: publication :: Extended DFT + U + V method with on-site and inter-site electronic interactions

Extended DFT + U + V method with on-site and inter-site electronic interactions

Vivaldo Leiria Campo Jr, and Matteo Cococcioni. J. Phys.: Condens. Matter 22(5):055602 (2010)

@article{JPCM.22.55602,
  abstract = {In this paper we introduce a generalization of the popular DFT + U method based on the extended Hubbard model that includes on-site and inter-site electronic interactions. The novel corrective Hamiltonian is designed to study systems for which electrons are not completely localized on atomic states (according to the general scheme of Mott localization) and hybridization between orbitals from different sites plays an important role. The application of the extended functional to archetypal Mott-charge-transfer (NiO) and covalently bonded insulators (Si and GaAs) demonstrates its accuracy and versatility and the possibility to obtain a unifying and equally accurate description for a broad range of very diverse systems.},
  added-at = {2012-07-31T15:57:49.000+0200},
  author = {Jr, Vivaldo Leiria Campo and Cococcioni, Matteo},
  biburl = {http://www.bibsonomy.org/bibtex/22ccb9785d15e0298e482b954d8720c13/chengguang},
  description = {Extended DFT + U + V method with on-site and inter-site electronic interactions - Abstract - Journal of Physics: Condensed Matter - IOPscience},
  groups = {public},
  interhash = {bc64ae3274a2f77724b3a3558e5e648f},
  intrahash = {c4630f5e9bf994c20a7f691f705e4693},
  journal = {J. Phys.: Condens. Matter},
  keywords = {CalculationMethods LDAU},
  number = 5,
  pages = 055602,
  timestamp = {2012-07-31T15:57:49.000+0200},
  title = {Extended DFT + U + V method with on-site and inter-site electronic interactions},
  url = {http://stacks.iop.org/0953-8984/22/i=5/a=055602},
  username = {chengguang},
  volume = 22,
  year = 2010
}

%0 Journal Article
%1 JPCM.22.55602
%A Jr, Vivaldo Leiria Campo
%A Cococcioni, Matteo
%D 2010
%J J. Phys.: Condens. Matter
%K 
%N 5
%P 055602
%T Extended DFT + U + V method with on-site and inter-site electronic interactions
%U http://stacks.iop.org/0953-8984/22/i=5/a=055602
%V 22
%X In this paper we introduce a generalization of the popular DFT + U method based on the extended Hubbard model that includes on-site and inter-site electronic interactions. The novel corrective Hamiltonian is designed to study systems for which electrons are not completely localized on atomic states (according to the general scheme of Mott localization) and hybridization between orbitals from different sites plays an important role. The application of the extended functional to archetypal Mott-charge-transfer (NiO) and covalently bonded insulators (Si and GaAs) demonstrates its accuracy and versatility and the possibility to obtain a unifying and equally accurate description for a broad range of very diverse systems.

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URL:	http://stacks.iop.org/0953-8984/22/i=5/a=055602
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BibTeX key:	JPCM.22.55602

abstract

In this paper we introduce a generalization of the popular DFT + U method based on the extended Hubbard model that includes on-site and inter-site electronic interactions. The novel corrective Hamiltonian is designed to study systems for which electrons are not completely localized on atomic states according to the general scheme of Mott localization and hybridization between orbitals from different sites plays an important role. The application of the extended functional to archetypal Mott-charge-transfer NiO and covalently bonded insulators Si and GaAs demonstrates its accuracy and versatility and the possibility to obtain a unifying and equally accurate description for a broad range of very diverse systems.

Description

Extended DFT + U + V method with on-site and inter-site electronic interactions - Abstract - Journal of Physics: Condensed Matter - IOPscience

publication post of chengguang

Extended DFT + U + V method with on-site and inter-site electronic interactions

discussion

resources (URL, PDF, ...)

abstract

Description