Third-generation muffin-tin orbitals

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dc.creatorAndersen, O. K.
dc.creatorSaha-Dasgupta, T.
dc.creatorEzhov, S.
dc.date2002-03-05
dc.date.accessioned2026-07-07T02:44:36Z
dc.date.available2026-07-07T02:44:36Z
dc.descriptionBy the example of sp^3-bonded semiconductors, we illustrate what 3rd-generation muffin-tin orbitals (MTOs) are. We demonstrate that they can be downfolded to smaller and smaller basis sets: sp^3d^10,sp^3, and bond orbitals. For isolated bands, it is possible to generate Wannier functions a priori. Also for bands, which overlap other bands, Wannier-like MTOs can be generated a priori. Hence, MTOs have a unique capability for providing chemical understanding.
dc.description13 pages, 8 eps figures
dc.identifierhttps://arxiv.org/abs/cond-mat/0203083
dc.identifierhttp://arxiv.org/abs/cond-mat/0203083
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/18990
dc.subjectCondensed Matter
dc.titleThird-generation muffin-tin orbitals
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