Systematic pseudopotentials from reference eigenvalue sets for DFT calculations
Subject:
Pseudopotentials
Density-functional theory
Publication date:
2015
Editorial:
Elsevier
Publisher version:
Citación:
Computational Materials Science, 98, p. 372-389 (2015); doi: 10.1016/j.commatsci.2014.11.026
Descripción física:
p. 372-389
ISSN:
Patrocinado por:
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).
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