Maximally-localized generalized Wannier functions for composite energy bands

1997/07/14 by Nicola Marzari, David Vanderbilt · 1 voice · 56 citations
Materials Science · Physics and Astronomy · #Nonlinear Optical Materials Research #Phase-change materials and chalcogenides #Semiconductor materials and interfaces #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevb.56.12847

arxiv published 1997/07/14 · arxiv updated 1997/07/14 · openalex publication_date 1997/11/15 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/31

Abstract

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 sum_n [ <r²>_n - <r>_n² ] 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 U_mn^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 C2H4, and LiCl will be presented.

Citations

• Quantal phase factors accompanying adiabatic changes
• Appearance of Gauge Structure in Simple Dynamical Systems

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Discussions

• I am reading the 'Maximally localized generalized Wannier functions for composite energy bands' by Marzari and Vanderbilt (DOI: https://doi.org/10.1103/PhysRevB.56.12847 , https://arxiv.org/abs/cond-m [stackexchange, 3 points]

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