We present a method for obtaining well-localized Wannier-like functions (WF's) for energy bands that are attached to or mixed with other bands. The present scheme removes the limitation of the usual maximally localized WF's method [N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12 847 (1997)] that the bands of interest should form an isolated group, separated by gaps from higher and lower bands everywhere in the Brillouin zone. An energy window encompassing N bands of interest is specified by the user, and the algorithm then proceeds to disentangle these from the remaining bands inside the window by filtering out an optimally connected N-dimensional subspace. This is achieved by minimizing a functional that measures the subspace dispersion across the Brillouin zone. The maximally localized WF's for the optimal subspace are then obtained via the algorithm of Marzari and Vanderbilt. The method, which functions as a postprocessing step using the output of conventional electronic-structure codes, is applied to the s and d bands of copper, and to the valence and low-lying conduction bands of silicon. For the low-lying nearly-free-electron bands of copper we find WF's which are centered at the tetrahedral-interstitial sites, suggesting an alternative tight-binding parametrization.
Atomic arrangement, unit cell, and Brillouin zone of metallic gallium are described, including notations for the various symmetry directions. The point and space groups are disc...
We show than an ab initio molecular-dynamics scheme based on Vanderbilt ultrasoft pseudopotentials and a plane-wave expansion for the electronic orbitals allows one to perform a...
Abstract W annier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely ...
The method of "symmetric orthonormalization" is shown to have a least-squares property: it constructs those unique orthonormal functions which minimize the sum of squared distan...
A new method of developing an "effective-mass" equation for electrons moving in a perturbed periodic structure is discussed. This method is particularly adapted to such problems...
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