Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions

@article{Kune2010Wien2wannierFL,
  title={Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions},
  author={Jan Kune{\vs} and Ryotaro Arita and Philipp Wissgott and Alessandro Toschi and Hiroaki Ikeda and Karsten Held},
  journal={Comput. Phys. Commun.},
  year={2010},
  volume={181},
  pages={1888-1895}
}
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References

SHOWING 1-10 OF 83 REFERENCES

Full-potential, linearized augmented plane wave programs for crystalline systems

Screened Coulomb interaction in the maximally localized Wannier basis

We discuss a maximally localized Wannier function approach for constructing lattice models from first-principles electronic structure calculations, where the effective Coulomb interactions are…

Planewaves, Pseudopotentials, and the LAPW Method

With its extreme accuracy and reasonable computational efficiency, the linearized augmented planewave (LAPW) method has emerged as the standard by which density functional calculations for transition…

Molecular transport calculations with Wannier functions

An alternative way of linearizing the augmented-plane-wave method

Maximally localized Wannier functions for entangled energy bands

This work presents a method for obtaining well-localized Wannier-like functions (WF's) for energy bands that are attached to or mixed with other bands, and finds WF's which are centered at the tetrahedral-interstitial sites, suggesting an alternative tight-binding parametrization.

Maximally localized Wannier functions within the FLAPW formalism

We report on the implementation of the Wannier Functions (WFs) formalism within the full-potential linearized augmented plane-wave method (FLAPW), suitable for bulk, film, and one-dimensional…

Maximally localized generalized Wannier functions for composite energy bands

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…

Efficient linearization of the augmented plane-wave method

The present thesis concerns method development and applications in the field of first principles electronic structure calculations.Augmented planewaves combine the simple planewaves with exact…

Maximally localized Wannier functions in antiferromagnetic MnO within the FLAPW formalism

We have calculated the maximally localized Wannier functions of MnO in its antiferromagnetic (AFM) rhombohedral unit cell, which contains two formula units. Electron Bloch functions are obtained with…
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