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

Matteo Cococcioni and Stefano de Gironcoli
Phys. Rev. B 71, 035105 – Published 18 January 2005

Abstract

In this work we reexamine the LDA+U method of Anisimov and co-workers 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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  • Received 5 May 2004

DOI:https://doi.org/10.1103/PhysRevB.71.035105

©2005 American Physical Society

Authors & Affiliations

Matteo Cococcioni* and Stefano de Gironcoli

  • SISSA-Scuola Internazionale Superiore di Studi Avanzati and INFM-DEMOCRITOS National Simulation Center, via Beirut 2-4, I-34014 Trieste, Italy

  • *Present address: Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA 02139 USA.

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Issue

Vol. 71, Iss. 3 — 15 January 2005

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