Journal ArticleDOI
First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA+ U method
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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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Nano‐photocatalytic Materials: Possibilities and Challenges
TL;DR: This article reviews state-of-the-art research activities in the field, focusing on the scientific and technological possibilities offered by photocatalytic materials, and highlights crucial issues that should be addressed in future research activities.
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Electronic excitations: density-functional versus many-body Green's-function approaches
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Book
Electronic Structure: Basic Theory and Practical Methods
TL;DR: In this paper, the Kohn-Sham ansatz is used to solve the problem of determining the electronic structure of atoms, and the three basic methods for determining electronic structure are presented.
Journal ArticleDOI
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
Shyue Ping Ong,William D. Richards,Anubhav Jain,Geoffroy Hautier,Michael Kocher,Shreyas Cholia,Dan Gunter,Vincent Chevrier,Kristin A. Persson,Gerbrand Ceder +9 more
TL;DR: The pymatgen library as mentioned in this paper is an open-source Python library for materials analysis that provides a well-tested set of structure and thermodynamic analyses relevant to many applications, and an open platform for researchers to collaboratively develop sophisticated analyses of materials data obtained both from first principles calculations and experiments.
Journal ArticleDOI
ABINIT: First-principles approach to material and nanosystem properties
Xavier Gonze,Bernard Amadon,P.-M. Anglade,Jean-Michel Beuken,François Bottin,Paul Boulanger,Paul Boulanger,Fabien Bruneval,Damien Caliste,Razvan Caracas,Michel Côté,Thierry Deutsch,Luigi Genovese,Philippe Ghosez,Matteo Giantomassi,Stefan Goedecker,D. R. Hamann,Patrick Hermet,Patrick Hermet,F. Jollet,Gérald Jomard,Stéphane Leroux,M. Mancini,Stephane Mazevet,Micael J. T. Oliveira,Giovanni Onida,Yann Pouillon,Yann Pouillon,Tonatiuh Rangel,Gian-Marco Rignanese,Davide Sangalli,R. Shaltaf,Marc Torrent,Matthieu J. Verstraete,G. Zérah,Josef W. Zwanziger +35 more
TL;DR: The present paper provides an exhaustive account of the capabilities of ABINIT, with adequate references to the underlying theory, as well as the relevant input variables, tests and, if available, ABinIT tutorials.
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.
Journal ArticleDOI
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.
Journal ArticleDOI
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.
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