Strategies for reducing basis set superposition error (BSSE) in O/AU and O/Ni

I.G. Shuttleworth

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

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.
Original languageEnglish (US)
Pages (from-to)19-26
Number of pages8
JournalJournal of Physics and Chemistry of Solids
Volume86
DOIs
StatePublished - Nov 2015
Externally publishedYes

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The 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.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.

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