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Accurate calculation of Wannier centers, position matrix, and composite operators using translationally equivariant and higher-order finite differences

Lihm, Jae-Mo et al.
Materials Cloud Archive · Books · License: CC BY 4.0
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The momentum-space derivatives of Bloch wavefunctions are essential for studying quantum geometry and the equilibrium and response properties of solids. In practical first-principles calculations, these derivatives are obtained via Wannier interpolation of position and related composit
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