Elimination of basis set superposition error in linear-scaling density-functional calculations with local orbitals optimised in situ
File(s)ChemPhysLett422_345.pdf (197.54 KB)
Accepted version
Author(s)
Haynes, PD
Skylaris, CK
Mostofi, AA
Payne, MC
Type
Journal 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. (c) 2006 Elsevier B.V. All rights reserved.
Version
Accepted version
Date Issued
2006-05-10
Citation
CHEM PHYS LETT, 2006, 422 (4-6), pp.345-349
ISSN
0009-2614
Publisher
ELSEVIER SCIENCE BV
Start Page
345
End Page
349
Journal / Book Title
CHEM PHYS LETT
Volume
422
Issue
4-6
Copyright Statement
2006 Elsevier B.V. All rights reserved.This is the author's version of a work that was accepted for publication in Research Policy. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Chemical Physics Letters, volume 422, issue 4-6 (May 2006). doi:10.1016/j.cplett.2006.02.086
Identifier
http://www.cmth.ph.ic.ac.uk/people/p.haynes/papers/paper22.html
Source Volume Number
422
Subjects
ELECTRONIC-STRUCTURE CALCULATIONS
MOLECULAR-DYNAMICS SIMULATIONS
AB-INITIO
HYDROGEN-BONDS
WATER DIMER
ITERATIVE MINIMIZATION
MATRIX
ACCURACY
SYSTEMS
Publication Status
Published