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Pis'ma v Zhurnal Èksperimental'noi i Teoreticheskoi Fiziki, 2014, Volume 100, Issue 12, Pages 929–934
DOI: https://doi.org/10.7868/S0370274X14240138 (Mi jetpl4505) 		 
This article is cited in 12 scientific papers (total in 12 papers)

METHODS OF THEORETICAL PHYSICS

Inclusion of effects of self-consistency of the electron density within the LDA+U+SO method implemented in the temperature Green’s function formalism in the basis of the Wannier functions

M. A. Korotin, N. A. Skorikov, S. L. Skornyakov, A. O. Shorikov, V. I. Anisimov

Institute of Metal Physics, Ural Division of the Russian Academy of Sciences, Ekaterinburg
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DOI: https://doi.org/10.7868/S0370274X14240138
Abstract: The LDA+U+SO method (local electron density approximation + Coulomb correlations taken into account in the static mean field limit + spin-orbit interaction) has been formulated and implemented in computer codes in the temperature Green’s function formalism in the basis of the Wannier functions. A formula for the approximate inclusion of the effect of self-consistency of the electron density on the parameters of the Hamiltonian has been proposed. It has been shown that the results obtained for NiO, GdNi$_2$, Pu, and US by this method are in good agreement with the results obtained by methods with the complete self-consistency of the electron density.
Received: 26.09.2014
Revised: 05.11.2014
English version:
Journal of Experimental and Theoretical Physics Letters, 2014, Volume 100, Issue 12, Pages 823–828
DOI: https://doi.org/10.1134/S0021364014240084
Bibliographic databases:
Document Type: Article
Language: Russian
Citation: M. A. Korotin, N. A. Skorikov, S. L. Skornyakov, A. O. Shorikov, V. I. Anisimov, “Inclusion of effects of self-consistency of the electron density within the LDA+U+SO method implemented in the temperature Green’s function formalism in the basis of the Wannier functions”, Pis'ma v Zh. Èksper. Teoret. Fiz., 100:12 (2014), 929–934; JETP Letters, 100:12 (2014), 823–828
Citation in format AMSBIB
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\paper Inclusion of effects of self-consistency of the electron density within the LDA+U+SO method implemented in the temperature Green’s function formalism in the basis of the Wannier functions
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