Linear response approach to the calculation of the effective interaction parameters in the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>LDA</mml:mi><mml:mo>+</mml:mo><mml:mi mathvariant="normal">U</mml:mi></mml:mrow></mml:math>method

Cococcioni, Matteo; de Gironcoli, Stefano

doi:10.1103/physrevb.71.035105

Public

Linear response approach to the calculation of the effective interaction parameters in theLDA+Umethod

Published in Physical Review B • Jan 18, 2005

Authors:

Matteo Cococcioni

Stefano de Gironcoli

Abstract

In this work we reexamine the $\mathrm{LDA}+\mathrm{U}$ 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...

Subject

Pseudopotential

Atomic orbital

Ab initio

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