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dc.contributor.authorShuttleworth, I.G.
dc.date.accessioned2016-02-28T06:08:50Z
dc.date.available2016-02-28T06:08:50Z
dc.date.issued2015-11
dc.identifier.citationShuttleworth IG (2015) Strategies for reducing basis set superposition error (BSSE) in O/AU and O/Ni. Journal of Physics and Chemistry of Solids 86: 19–26. Available: http://dx.doi.org/10.1016/j.jpcs.2015.06.016.
dc.identifier.issn0022-3697
dc.identifier.doi10.1016/j.jpcs.2015.06.016
dc.identifier.urihttp://hdl.handle.net/10754/599745
dc.description.abstract© 2015 Elsevier Ltd. All rights reserved. The effect of basis set superposition error (BSSE) and effective strategies for the minimisation have been investigated using the SIESTA-LCAO DFT package. Variation of the energy shift parameter ΔEPAO has been shown to reduce BSSE for bulk Au and Ni and across their oxygenated surfaces. Alternative strategies based on either the expansion or contraction of the basis set have been shown to be ineffective in reducing BSSE. Comparison of the binding energies for the surface systems obtained using LCAO were compared with BSSE-free plane wave energies.
dc.description.sponsorshipThe O/Au components of this research used the computational resources of the Super-computing Laboratory at King Abdullah University of Science & Technology (KAUST) in Thuwal, Saudi Arabia. The O/Ni investigations presented in the current work was supported via the author’s membership of the UK's HPC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202). The O/Ni work made use of the facilities of HECToR and ARCHER, the UK’s national high-performance computing service, which is funded by the Office of Science and Technology through EPSRC’s High End Computing Programme.
dc.publisherElsevier BV
dc.subjectAb initio calculations
dc.subjectElectronic structure
dc.subjectMetals
dc.subjectSurface properties
dc.subjectSurfaces
dc.titleStrategies for reducing basis set superposition error (BSSE) in O/AU and O/Ni
dc.typeArticle
dc.identifier.journalJournal of Physics and Chemistry of Solids
dc.contributor.institutionNottingham Trent University, Nottingham, United Kingdom


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