Combining the hybrid functional method with dynamical mean-field theory

Research output: Contribution to journalArticle

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Abstract

We present a new method to compute the electronic structure of correlated materials combining the hybrid functional method with the dynamical mean-field theory. As a test example of the method we study cerium sesquioxide, a strongly correlated Mott band insulator. The hybrid functional part improves the magnitude of the pd-band gap which is underestimated in the standard approximations to density functional theory while the dynamical mean-field theory part splits the 4f-electron spectra into a lower and an upper Hubbard band.

Original languageEnglish (US)
Article number57009
JournalEPL
Volume84
Issue number5
DOIs
StatePublished - Dec 1 2008

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cerium
insulators
density functional theory
electronic structure
approximation
electrons

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

Cite this

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title = "Combining the hybrid functional method with dynamical mean-field theory",
abstract = "We present a new method to compute the electronic structure of correlated materials combining the hybrid functional method with the dynamical mean-field theory. As a test example of the method we study cerium sesquioxide, a strongly correlated Mott band insulator. The hybrid functional part improves the magnitude of the pd-band gap which is underestimated in the standard approximations to density functional theory while the dynamical mean-field theory part splits the 4f-electron spectra into a lower and an upper Hubbard band.",
author = "D. Jacob and Kristjan Haule and B Kotliar",
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journal = "Europhysics Letters",
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Combining the hybrid functional method with dynamical mean-field theory. / Jacob, D.; Haule, Kristjan; Kotliar, B.

In: EPL, Vol. 84, No. 5, 57009, 01.12.2008.

Research output: Contribution to journalArticle

TY - JOUR

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AU - Jacob, D.

AU - Haule, Kristjan

AU - Kotliar, B

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N2 - We present a new method to compute the electronic structure of correlated materials combining the hybrid functional method with the dynamical mean-field theory. As a test example of the method we study cerium sesquioxide, a strongly correlated Mott band insulator. The hybrid functional part improves the magnitude of the pd-band gap which is underestimated in the standard approximations to density functional theory while the dynamical mean-field theory part splits the 4f-electron spectra into a lower and an upper Hubbard band.

AB - We present a new method to compute the electronic structure of correlated materials combining the hybrid functional method with the dynamical mean-field theory. As a test example of the method we study cerium sesquioxide, a strongly correlated Mott band insulator. The hybrid functional part improves the magnitude of the pd-band gap which is underestimated in the standard approximations to density functional theory while the dynamical mean-field theory part splits the 4f-electron spectra into a lower and an upper Hubbard band.

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JF - Europhysics Letters

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