Maximally localized Wannier functions from PAW or ultrasoft pseudopotentials

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dc.creatorFerretti, Andrea
dc.creatorCalzolari, Arrigo
dc.creatorBonferroni, Benedetta
dc.creatorDi Felice, Rosa
dc.date2006-03-09
dc.date.accessioned2026-07-07T07:02:17Z
dc.date.available2026-07-07T07:02:17Z
dc.descriptionWe report a theoretical scheme that enables the calculation of maximally localized Wannier functions in the formalism of projector-augmented-waves (PAW) which also includes the ultrasoft-pseudopotential (USPP) approach. We give a description of the basic underlying formalism and explicitly write all the required matrix elements from the common ingredients of the PAW/USPP theory. We report an implementation of the method in a form suitable to accept the input electronic structure from USPP plane-wave DFT simulations. We apply the method to the calculation of Wannier functions, dipole moments and spontaneous polarizations in a range of test cases. Comparison with norm-conserving pseudopotentials is reported as a benchmark.
dc.description10 pages, 3 figures
dc.identifierhttps://arxiv.org/abs/cond-mat/0603256
dc.identifierhttp://arxiv.org/abs/cond-mat/0603256
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/108549
dc.subjectSoft Condensed Matter
dc.subjectMaterials Science
dc.titleMaximally localized Wannier functions from PAW or ultrasoft pseudopotentials
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