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Systematic pseudopotentials from reference eigenvalue sets for DFT calculations: Pseudopotential files
| dc.contributor.author | Rivero, Pablo | |
| dc.contributor.author | García Suárez, Víctor Manuel | |
| dc.contributor.author | Pereñiguez, David | |
| dc.contributor.author | Ferrer Rodríguez, Jaime | |
| dc.date.accessioned | 2015-12-03T12:06:53Z | |
| dc.date.available | 2015-12-03T12:06:53Z | |
| dc.date.issued | 2015 | |
| dc.identifier.citation | Data in Brief, 3, p. 21–23 (2015); doi:10.1016/j.dib.2014.12.005 | |
| dc.identifier.issn | 2352-3409 | |
| dc.identifier.uri | http://hdl.handle.net/10651/33965 | |
| dc.description.abstract | We present in this article a pseudopotential (PP) database for DFT calculations in the context of the SIESTA code [1], [2] and [3]. Comprehensive optimized PPs in two formats (psf files and input files for ATM program) are provided for 20 chemical elements for LDA and GGA exchange-correlation potentials. Our data represents a validated database of PPs for SIESTA DFT calculations. Extensive transferability tests guarantee the usefulness of these PPs. | spa |
| dc.description.sponsorship | ...Spanish MICINN, Grant FIS2012-34858, and European Commission FP7 ITN “MOLESCO” (Grant no. 606728). V.M.G.S. thanks the Spanish Ministerio de Economía y Competitividad for a Ramón y Cajal fellowship (RYC-2010-06053), Y.Y... | spa |
| dc.description.statementofresponsibility | Rivero, P., Manuel García-Suárez, V., Pereñiguez, D., Utt, K., Yang, Y., Bellaiche, L., Park, K., Ferrer, J., Barraza-Lopez, S. | |
| dc.format.extent | p. 21-23 | spa |
| dc.language.iso | eng | spa |
| dc.publisher | Elsevier | spa |
| dc.relation.ispartof | Data in Brief, 3 | spa |
| dc.rights | CC Reconocimiento - No comercial - Sin obras derivadas 4.0 | |
| dc.rights | © 2015 The Authors | |
| dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | |
| dc.title | Systematic pseudopotentials from reference eigenvalue sets for DFT calculations: Pseudopotential files | spa |
| dc.type | journal article | spa |
| dc.identifier.doi | 10.1016/j.dib.2014.12.005 | |
| dc.relation.publisherversion | http://dx.doi.org/10.1016/j.dib.2014.12.005 | |
| dc.rights.accessRights | open access |
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