Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/4335
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dc.contributor.authorOliveira, Micael J. T.-
dc.contributor.authorNogueira, Fernando-
dc.date.accessioned2008-09-01T11:05:20Z-
dc.date.available2008-09-01T11:05:20Z-
dc.date.issued2008en_US
dc.identifier.citationComputer Physics Communications. 178:7 (2008) 524-534en_US
dc.identifier.urihttp://hdl.handle.net/10316/4335-
dc.description.abstractWe present a computer package designed to generate and test norm-conserving pseudo-potentials within Density Functional Theory. The generated pseudo-potentials can be either non-relativistic, scalar relativistic or fully relativistic and can explicitly include semi-core states. A wide range of exchange-correlation functionals is included.Program summaryen_US
dc.description.urihttp://www.sciencedirect.com/science/article/B6TJ5-4R7J89B-3/1/539d407a3f8f5790a3d31b2c8baa5ffben_US
dc.format.mimetypeaplication/PDFen
dc.language.isoengeng
dc.rightsopenAccesseng
dc.subjectPseudo-potentialen_US
dc.subjectElectronic structureen_US
dc.subjectDensity functionalen_US
dc.titleGenerating relativistic pseudo-potentials with explicit incorporation of semi-core states using APE, the Atomic Pseudo-potentials Engineen_US
dc.typearticleen_US
dc.identifier.doi10.1016/j.cpc.2007.11.003-
uc.controloAutoridadeSim-
item.grantfulltextopen-
item.languageiso639-1en-
item.fulltextCom Texto completo-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.researchunitCFisUC – Center for Physics of the University of Coimbra-
crisitem.author.orcid0000-0003-3125-3660-
Appears in Collections:FCTUC Física - Artigos em Revistas Internacionais
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