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

Shuttleworth, I.G.

Type

Article

Authors

Shuttleworth, I.G.

Date

2015-11

Permanent link to this record

http://hdl.handle.net/10754/599745

Metadata

Show full item record

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.

Citation

Shuttleworth 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.

Sponsors

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.