Elimination of basis set superposition error in linear-scaling density-functional calculations with local orbitals optimised in situ
Elimination of basis set superposition error in linear-scaling density-functional calculations with local orbitals optimised in situ
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.
molecular-dynamics simulations, matrix, systems, iterative minimization, electronic-structure calculations, water dimer, accuracy, hydrogen-bonds, ab-initio
345-349
Haynes, P.D.
fa15d434-d514-4e49-a45d-dcdd778667a8
Skylaris, C.K.
8f593d13-3ace-4558-ba08-04e48211af61
Mostofi, A.A.
65eef14f-dec8-4d51-9d85-d442c4e2ff86
Payne, M.C.
090e6e2a-f537-4f23-8000-6f6814f8809a
10 May 2006
Haynes, P.D.
fa15d434-d514-4e49-a45d-dcdd778667a8
Skylaris, C.K.
8f593d13-3ace-4558-ba08-04e48211af61
Mostofi, A.A.
65eef14f-dec8-4d51-9d85-d442c4e2ff86
Payne, M.C.
090e6e2a-f537-4f23-8000-6f6814f8809a
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), .
(doi:10.1016/j.cplett.2006.02.086).
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
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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: 16 Mar 2024 03:51
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Author:
P.D. Haynes
Author:
A.A. Mostofi
Author:
M.C. Payne
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