Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/4335
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Oliveira, Micael J. T. | - |
dc.contributor.author | Nogueira, Fernando | - |
dc.date.accessioned | 2008-09-01T11:05:20Z | - |
dc.date.available | 2008-09-01T11:05:20Z | - |
dc.date.issued | 2008 | en_US |
dc.identifier.citation | Computer Physics Communications. 178:7 (2008) 524-534 | en_US |
dc.identifier.uri | https://hdl.handle.net/10316/4335 | - |
dc.description.abstract | We 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 summary | en_US |
dc.description.uri | http://www.sciencedirect.com/science/article/B6TJ5-4R7J89B-3/1/539d407a3f8f5790a3d31b2c8baa5ffb | en_US |
dc.format.mimetype | aplication/PDF | en |
dc.language.iso | eng | eng |
dc.rights | openAccess | eng |
dc.subject | Pseudo-potential | en_US |
dc.subject | Electronic structure | en_US |
dc.subject | Density functional | en_US |
dc.title | Generating relativistic pseudo-potentials with explicit incorporation of semi-core states using APE, the Atomic Pseudo-potentials Engine | en_US |
dc.type | article | en_US |
dc.identifier.doi | 10.1016/j.cpc.2007.11.003 | - |
uc.controloAutoridade | Sim | - |
item.grantfulltext | open | - |
item.fulltext | Com Texto completo | - |
item.openairetype | article | - |
item.languageiso639-1 | en | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.cerifentitytype | Publications | - |
crisitem.author.dept | Faculty of Sciences and Technology | - |
crisitem.author.parentdept | University of Coimbra | - |
crisitem.author.researchunit | CFisUC – Center for Physics of the University of Coimbra | - |
crisitem.author.orcid | 0000-0003-3125-3660 | - |
Appears in Collections: | FCTUC Física - Artigos em Revistas Internacionais |
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filea8dbb50babd646fa9ec5715dde781148.pdf | 225.37 kB | Adobe PDF | View/Open |
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