Implementation of the LDA+U method using the full-potential linearized augmented plane-wave basis
Implementation of the LDA+U method using the full-potential linearized augmented plane-wave basis
We provide a straightforward and efficient procedure to combine the local density approximation plus Hubbard U (LDA+U) total-energy functional with the full-potential linearized augmented plane-wave method. A detailed derivation of the LDA+U Kohn-Sham-type equations is presented for the augmented plane-wave basis set, and a simple ``second-variation''-based procedure for self-consistent LDA+U …