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We have adapted the maximally-localized Wannier function approach of [I.Souza, N. Marzari and D. Vanderbilt, Phys. Rev. B 65, 035109 (2002)] to thedensity functional theory based Siesta method [J. M. Soler et al., J. Phys.:Cond. Mat. 14, 2745 (2002)] and applied it to the study of Co substitutionalimpurities in bulk copper as well as to the Cu (111) surface. In the Coimpurity case, we have reduced the problem to the Co d-electrons and the Cusp-band, permitting us to obtain an Anderson-like Hamiltonian from well defineddensity functional parameters in a fully orthonormal basis set. In order totest the quality of the Wannier approach to surfaces, we have studied theelectronic structure of the Cu (111) surface by again transforming the densityfunctional problem into the Wannier representation. An excellent description ofthe Shockley surface state is attained, permitting us to be confident in theapplication of this method to future studies of magnetic adsorbates in thepresence of an extended surface state.

Band selection and disentanglement using maximally-localized Wannier functions: the cases of Co impurities in bulk copper and the Cu (111) surface