Systematic pseudopotentials from reference eigenvalue sets for DFT calculations
| 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 | 2015-02-24T09:48:48Z | |
| dc.date.available | 2015-02-24T09:48:48Z | |
| dc.date.issued | 2015 | |
| dc.identifier.citation | Computational Materials Science, 98, p. 372-389 (2015); doi: 10.1016/j.commatsci.2014.11.026 | |
| dc.identifier.issn | 0927-0256 | |
| dc.identifier.uri | http://hdl.handle.net/10651/29860 | |
| dc.description.sponsorship | Acknowledge partial support from the Arkansas Biosciences Institute. V.M.G.S. and J.F. acknowledge funding from the 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. and L.B. thank ONR (Grants N00014-11-1-0384 and N00014-12-1-1034), and K.P. acknowledges funding from the National Science Foundation (DMR-1206354). Calculations were performed at TACC (Stampede), (Grants NSF-XSEDE TG-PHY090002 and TG-DMR140052), and Arkansas (Razor). | |
| dc.description.statementofresponsibility | Rivero, P., García-Suárez, V.M., Pereñiguez, D., Utt, K., Yang, Y., Bellaiche, L., Park, K., Ferrer, J., Barraza-Lopez, S. | |
| dc.format.extent | p. 372-389 | spa |
| dc.language.iso | eng | spa |
| dc.publisher | Elsevier | |
| dc.relation.ispartof | Computational Materials Science, 98 | spa |
| dc.rights | © 2014 The Authors. | |
| dc.rights | CC Reconocimiento - No Comercial - Sin Obra Derivada 3.0 | |
| dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/ | |
| dc.subject | Pseudopotentials | spa |
| dc.subject | Density-functional theory | spa |
| dc.title | Systematic pseudopotentials from reference eigenvalue sets for DFT calculations | spa |
| dc.type | journal article | |
| dc.identifier.doi | 10.1016/j.commatsci.2014.11.026 | |
| dc.relation.projectID | MICINN/FIS2012-34858 | |
| dc.relation.projectID | info:eu-repo/grantAgreement/EC/FP7/606728 | |
| dc.relation.projectID | Ramón y Cajal/RYC-2010-06053 | |
| dc.relation.publisherversion | http://dx.doi.org/10.1016/j.commatsci.2014.11.026 | |
| dc.rights.accessRights | open access |
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