Maximally-localized Wannier functions for entangled energy bands

Maximally-localized Wannier functions for entangled energy bands

(August 4, 2001) | Ivo Souza1, Nicola Marzari2, and David Vanderbilt1
The paper presents a method for obtaining well-localized Wannier-like functions (WFs) for energy bands that are attached to or mixed with other bands. This method overcomes the limitation of the usual maximally-localized WFs method, which requires the bands of interest to form an isolated group. The new method specifies an energy window encompassing the bands of interest and then disentangles these bands from the remaining bands inside the window by minimizing a functional that measures the subspace dispersion across the Brillouin zone. The maximally-localized WFs for the optimal subspace are obtained using the algorithm of Marzari and Vanderbilt. The method is applied to the $s$ and $d$ bands of copper and the valence and low-lying conduction bands of silicon. For the low-lying nearly-free-electron bands of copper, the method finds WFs centered at tetrahedral interstitial sites, suggesting an alternative tight-binding parametrization. The paper also discusses the physical interpretation of the minimization functional and provides computational details and results for copper and silicon.The paper presents a method for obtaining well-localized Wannier-like functions (WFs) for energy bands that are attached to or mixed with other bands. This method overcomes the limitation of the usual maximally-localized WFs method, which requires the bands of interest to form an isolated group. The new method specifies an energy window encompassing the bands of interest and then disentangles these bands from the remaining bands inside the window by minimizing a functional that measures the subspace dispersion across the Brillouin zone. The maximally-localized WFs for the optimal subspace are obtained using the algorithm of Marzari and Vanderbilt. The method is applied to the $s$ and $d$ bands of copper and the valence and low-lying conduction bands of silicon. For the low-lying nearly-free-electron bands of copper, the method finds WFs centered at tetrahedral interstitial sites, suggesting an alternative tight-binding parametrization. The paper also discusses the physical interpretation of the minimization functional and provides computational details and results for copper and silicon.
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