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People also ask
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What are maximally localized Wannier functions?
Maximally localized Wannier functions (MLWFs)1,2,3,4 are accurate reduced-order models5 for the electronic structures of periodic crystals. The generation of MLWFs from Bloch wavefunctions typically requires a choice of initial guesses, which are often conjectured from chemical intuition with trial and error. -
Why use wannier functions?
Wannier functions can be a powerful tool in the study of the electronic and dielectric prop- erties of materials: they are the solid-state equivalent of “localized molecular orbitals” [4, 5, 6, 7], and thus provide an insightful picture of the nature of chemical bonding, otherwise missing from the Bloch picture of ... -
What are Wannier basis functions?
The Wannier functions are a complete set of orthogonal functions used in solid-state physics. They were introduced by Gregory Wannier in 1937. Wannier functions are the localized molecular orbitals of crystalline systems. Wannier functions of triple- and single-bonded nitrogen dimers in palladium nitride. -
What are Wannier functions dually localized in space and energy?
Wannier functions are real-space representations of Bloch orbitals that provide a useful picture for chemical bonding and offer a localized description of single-particle wave functions. -
How do you get good wannier functions?
How to construct high-quality Wannier functions Perfect fitting to the DFT bands in the energy range you are interested in. Keep the atomic orbital symmetry. Well localized. As small number of WFs as possible.
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