Abraham, N. L.. and Probert, Matthew Ian James orcid.org/0000-0002-1130-9316 (2016) Erratum: Improved real-space genetic algorithm for crystal structure and polymorph prediction [Phys. Rev. B 77, 134117 (2008)]. Physical Review B. 059904. p. 1. ISSN 2469-9969
Abstract
In our earlier work, there was an error in the derivation of the spherically averaged scattering intensity, presented as Eq. (5) in the original paper. This equation should have readΛ(kr)=∑n=1Nρ′(n)2+2∑n=1N∑m>nNρ′(n)ρ′(m)j0(kr∣∣∣∣rn−rm|), (5)where j0(r) is the spherical Bessel function of the first kind.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | ©2016, American Physical Society. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details. |
Keywords: | genetic algorithm,structure prediction,fingerprint,density functional theory,DFT |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Physics (York) |
Funding Information: | Funder Grant number EPSRC EP/K013564/1 |
Depositing User: | Pure (York) |
Date Deposited: | 29 Nov 2016 10:13 |
Last Modified: | 16 Oct 2024 13:26 |
Published Version: | https://doi.org/10.1103/PhysRevB.94.059904 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1103/PhysRevB.94.059904 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:108601 |
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