Designed nonlocal pseudopotentials for enhanced transferability

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dc.creatorRamer, Nicholas J.
dc.creatorRappe, Andrew M.
dc.date1997-11-17
dc.date.accessioned2026-07-07T03:09:27Z
dc.date.available2026-07-07T03:09:27Z
dc.descriptionA new pseudopotential generation method is presented which significantly improves transferability. The method exploits the flexibility contained in the separable Kleinman-Bylander form of the nonlocal pseudopotential [Phys. Rev. Lett. 48, 1425 (1982)]. By adjusting the functional form of the local potential, we are able to improve the agreement with all-electron calculations. Results are presented for the Ca atomic pseudopotential. Configuration testing, logarithmic derivatives and chemical hardness all confirm the accuracy of these new pseudopotentials.
dc.descriptionReVTeX,5 pages two-column format, 1 ps figure, submitted to Physical Review B - Rapid Communications
dc.identifierhttps://arxiv.org/abs/cond-mat/9711163
dc.identifierhttp://arxiv.org/abs/cond-mat/9711163
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/27894
dc.subjectCondensed Matter
dc.titleDesigned nonlocal pseudopotentials for enhanced transferability
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