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A linear response approach to the calculation of the effective interaction parameters in the LDA+U method

Matteo Cococcioni·Stefano de Gironcoli
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Abstract

In this work we reexamine the LDA+U method of Anisimov and coworkers in the framework of a plane-wave pseudopotential approach. A simplified rotational-invariant formulation is adopted. The calculation of the Hubbard U entering the expression of the functional is discussed and a linear response approach is proposed that is internally consistent with the chosen definition for the occupation matrix of the relevant localized orbitals. In this way we obtain a scheme whose functionality should not depend strongly on the particular implementation of the model in ab-initio calculations. We demonstrate the accuracy of the method, computing structural and electronic properties of a few systems including transition and rare-earth correlated metals, transition metal monoxides and iron-silicate.

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Matteo Cococcioni, Stefano de Gironcoli. 2004-05-07. A linear response approach to the calculation of the effective interaction parameters in the LDA+U method. https://doi.org/10.1103/physrevb.71.035105

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