Curvilinear coordinates for full-core atoms

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dc.creatorPutrino, A.
dc.creatorBachelet, G. B.
dc.date1998-01-10
dc.date1998-01-30
dc.date.accessioned2026-07-07T03:09:46Z
dc.date.available2026-07-07T03:09:46Z
dc.descriptionCurvilinear coordinates, first introduced by F. Gygi for valence-only electronic systems within the local-density functional theory, can be used to describe both core and valence electrons in electronic-structure calculations. A simple and quite general coordinate transformation results in a large, yet affordable plane-wave energy cutoff for full-core systems (e.g., about 120 Ryd for carbon or silicon) within the local-density functional theory, and in a reduced correlation time for full-core variational Monte Carlo calculations. Numerical tests for isolated Li, C, and Si atoms are presented.
dc.description14 pages, 8 Postscript figures; acknowledgements and two refs. added
dc.identifierhttps://arxiv.org/abs/cond-mat/9801087
dc.identifierhttp://arxiv.org/abs/cond-mat/9801087
dc.identifierProc of the VII Italian-Swiss Workshop (Cagliari 1997), Fiorentini and Meloni Eds
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/28012
dc.subjectMaterials Science
dc.titleCurvilinear coordinates for full-core atoms
dc.typetext

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