Maximally localized generalized Wannier functions for composite energy bands

نویسندگان

  • Nicola Marzari
  • David Vanderbilt
چکیده

We discuss a method for determining the optimally localized set of generalized Wannier functions associated with a set of Bloch bands in a crystalline solid. By ‘‘generalized Wannier functions’’ we mean a set of localized orthonormal orbitals spanning the same space as the specified set of Bloch bands. Although we minimize a functional that represents the total spread (n^r &n2^r&n 2 of the Wannier functions in real space, our method proceeds directly from the Bloch functions as represented on a mesh of k points, and carries out the minimization in a space of unitary matrices Umn (k... describing the rotation among the Bloch bands at each k point. The method is thus suitable for use in connection with conventional electronic-structure codes. The procedure also returns the total electric polarization as well as the location of each Wannier center. Sample results for Si, GaAs, molecular C 2H 4, and LiCl will be presented. @S0163-1829~97!02944-5#

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تاریخ انتشار 1997