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

I.G. Shuttleworth

Research output: Contribution to journalArticlepeer-review

6 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

Fingerprint Dive into the research topics of 'Strategies for reducing basis set superposition error (BSSE) in O/AU and O/Ni'. Together they form a unique fingerprint.

Cite this