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Elimination of basis set superposition error in linear-scaling density-functional calculations with local orbitals optimised in situ

Haynes, P.D., Skylaris, C.K., Mostofi, A.A. and Payne, M.C. (2006) Elimination of basis set superposition error in linear-scaling density-functional calculations with local orbitals optimised in situ Chemical Physics Letters, 422, (4-6), pp. 345-349. (doi:10.1016/j.cplett.2006.02.086).

Record type: Article

Abstract

Basis set superposition error (BSSE) in density-functional calculations occurs when the extended Kohn–Sham orbitals are expanded in localised basis sets, but is absent when a plane-wave basis is used. Elimination of BSSE is essential for the accurate description of intermolecular forces. Linear-scaling methods are formulated in terms of local orbitals, making plane-waves an inappropriate choice of basis. In this work the BSSE in linear-scaling methods is studied in the context of hydrogen bonds. In particular it is shown that BSSE is eliminated by optimizing the local orbitals in situ using a systematic basis set equivalent to a set of plane-waves.

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Published date: 10 May 2006
Keywords: molecular-dynamics simulations, matrix, systems, iterative minimization, electronic-structure calculations, water dimer, accuracy, hydrogen-bonds, ab-initio

Identifiers

Local EPrints ID: 54211
URI: http://eprints.soton.ac.uk/id/eprint/54211
ISSN: 0009-2614
PURE UUID: 6fb1d0f4-be36-45e2-b8f2-c61b39a096aa

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Date deposited: 31 Jul 2008
Last modified: 17 Jul 2017 14:36

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Contributors

Author: P.D. Haynes
Author: C.K. Skylaris
Author: A.A. Mostofi
Author: M.C. Payne

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