Shaw, R.A. and Hill, J.G. orcid.org/0000-0002-6457-5837 (2017) Prescreening and efficiency in the evaluation of integrals over ab initio effective core potentials. Journal of Chemical Physics, 147 (7). 074108 . ISSN 0021-9606
Abstract
New, efficient schemes for the prescreening and evaluation of integrals over effective core potentials (ECPs) are presented. The screening is shown to give a rigorous, and close bound, to within on average 10% of the true value. A systematic rescaling procedure is given to reduce this error to approximately 0.1%. This is then used to devise a numerically stable recursive integration routine that avoids expensive quadratures. Tests with CCSD(T) calculations on small silver clusters demonstrate that the new schemes show no loss in accuracy, while reducing both the power and prefactor of the scaling with system size. In particular, speedups of roughly 40 times can be achieved compared to quadrature-based methods.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2017 AIP Publishing. This is an author produced version of a paper subsequently published in The Journal of Chemical Physics. Uploaded in accordance with the publisher's self-archiving policy. |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Science (Sheffield) > Department of Chemistry (Sheffield) |
Funding Information: | Funder Grant number ENGINEERING AND PHYSICAL SCIENCE RESEARCH COUNCIL (EPSRC) EP/N00253X/1 |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 31 Jul 2017 13:11 |
Last Modified: | 06 Nov 2017 09:30 |
Published Version: | https://doi.org/10.1063/1.4986887 |
Status: | Published |
Publisher: | AIP Publishing |
Refereed: | Yes |
Identification Number: | 10.1063/1.4986887 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:119642 |