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

被引:3112
作者
Cococcioni, M
de Gironcoli, S
机构
[1] Scuola Int Super Studi Avanzati, SISSA, I-34014 Trieste, Italy
[2] INFM, DEMOCRITOS Natl Simulat Ctr, I-34014 Trieste, Italy
来源
PHYSICAL REVIEW B | 2005年 / 71卷 / 03期
关键词
D O I
10.1103/PhysRevB.71.035105
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
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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页数:16
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