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 |
| Item ID: | 54211 |
| Date Deposited: | 31 Jul 2008 |
| Last Modified: | 20 Jul 2012 01:57 |
| Contributors: | Haynes, P.D. (Author) Skylaris, C.K. (Author) Mostofi, A.A. (Author) Payne, M.C. (Author) |
| Date: | 10 May 2006 |
| Status: | Published |
| URI: | http://eprints.soton.ac.uk/id/eprint/54211 |
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