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), 345-349. (doi:10.1016/j.cplett.2006.02.086).

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Description/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.

Item Type: Article
ISSNs: 0009-2614 (print)
Related URLs:
Keywords: molecular-dynamics simulations, matrix, systems, iterative minimization,electronic-structure calculations, water dimer, accuracy, hydrogen-bonds, ab-initio
Subjects: Q Science
Q Science > QD Chemistry
Divisions: University Structure - Pre August 2011 > School of Chemistry
ePrint ID: 54211
Date Deposited: 31 Jul 2008
Last Modified: 27 Mar 2014 18:37
URI: http://eprints.soton.ac.uk/id/eprint/54211

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