Open AccessJournal Article
First-principles calculations of electronic structure and spectra of strongly correlated systems: the LDA+U method
TLDR
In this paper, a generalization of the Local Density Approximation (LDA) method for the systems with strong Coulomb correlations is presented which gives a correct description of the Mott insulators.Abstract:
The generalization of the Local Density Approximation (LDA) method for the systems with strong Coulomb correlations is presented which gives a correct description of the Mott insulators. The LDA+U method is based on the model hamiltonian approach and allows to take into account the non-sphericity of the Coulomb and exchange interactions. parameters. Orbital-dependent LDA+U potential gives correct orbital polarization and corresponding Jahn-Teller distortion. To calculate the spectra of the strongly correlated systems the impurity Anderson model should be solved with a many-electron trial wave function. All parameters of the many-electron hamiltonian are taken from LDA+U calculations. The method was applied to NiO and has shown good agreement with experimental photoemission spectra and with the oxygen Kα X-ray emission spectrum.read more
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References
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Journal ArticleDOI
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
Journal ArticleDOI
Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.
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Band theory and Mott insulators: Hubbard U instead of Stoner I.
TL;DR: A form for the exchange-correlation potential in local-density band theory, appropriate for Mott insulators, and finds that all late-3d-transition-metal monoxides, as well as the parent compounds of the high-${\mathit{T}$ compounds, are large-gap magnetic insulators of the charge-transfer type.
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Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions
TL;DR: The dynamical mean field theory of strongly correlated electron systems is based on a mapping of lattice models onto quantum impurity models subject to a self-consistency condition.
Journal ArticleDOI
Linear methods in band theory
TL;DR: In this article, the authors proposed a method to improve our understanding of the behavior of real solids by using calculations of the electronic structure of real molecules and solids in order to improve the search for new and better materials.