Erratum: DFTB+, a software package for efficient approximate density functional theory based atomistic simulations (Journal of Chemical Physics (2020) 152 (124101) DOI: 10.1063/1.5143190)

B. Hourahine; B. Aradi; V. Blum; F. Bonafé; A. Buccheri; C. Camacho; C. Cevallos; M. Y. Deshaye; T. Dumitrica; A. Dominguez; S. Ehlert; M. Elstner; T. Van Der Heide; J. Hermann; S. Irle; J. Jakowski; J. J. Kranz; C. Köhler; T. Kowalczyk; T. Kubař; I. S. Lee; V. Lutsker; R. J. Maurer; S. K. Min; I. Mitchell; C. Negre; T. A. Niehaus; A. M.N. Niklasson; A. J. Page; A. Pecchia; G. Penazzi; M. P. Persson; J. Rezáč; C. G. Sánchez; M. Sternberg; M. Stöhr; F. Stuckenberg; A. Tkatchenko; V. W.Z. Yu; T. Frauenheim

doi:10.1063/5.0103026

Erratum: DFTB+, a software package for efficient approximate density functional theory based atomistic simulations (Journal of Chemical Physics (2020) 152 (124101) DOI: 10.1063/1.5143190)

B. Hourahine, B. Aradi, V. Blum, F. Bonafé, A. Buccheri, C. Camacho, C. Cevallos, M. Y. Deshaye, T. Dumitrica, A. Dominguez, S. Ehlert, M. Elstner, T. Van Der Heide, J. Hermann, S. Irle, J. Jakowski, J. J. Kranz, C. Köhler, T. Kowalczyk, T. KubařI. S. Lee, V. Lutsker, R. J. Maurer, S. K. Min, I. Mitchell, C. Negre, T. A. Niehaus, A. M.N. Niklasson, A. J. Page, A. Pecchia, G. Penazzi, M. P. Persson, J. Rezáč, C. G. Sánchez, M. Sternberg, M. Stöhr, F. Stuckenberg, A. Tkatchenko, V. W.Z. Yu, T. Frauenheim

Research output: Contribution to journal › Comment/debate › peer-review

2 Scopus citations

Abstract

The implementation of the GPU support in DFTB+, as described in Sec. III C of the original publication,1 was developed based on a previous unpublished implementation by Jacek Jakowski. In order to acknowledge his work on this first implementation, the authors of the original publication wish to include J. Jakowski as co-author. The scientific content of the original publication is not affected.

Original language	English (US)
Article number	039901
Journal	Journal of Chemical Physics
Volume	157
Issue number	3
DOIs	https://doi.org/10.1063/5.0103026
State	Published - Jul 21 2022
Externally published	Yes

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© 2022 American Institute of Physics Inc.. All rights reserved.

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10.1063/5.0103026

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Hourahine, B., Aradi, B., Blum, V., Bonafé, F., Buccheri, A., Camacho, C., Cevallos, C., Deshaye, M. Y., Dumitrica, T., Dominguez, A., Ehlert, S., Elstner, M., Van Der Heide, T., Hermann, J., Irle, S., Jakowski, J., Kranz, J. J., Köhler, C., Kowalczyk, T., ... Frauenheim, T. (2022). Erratum: DFTB+, a software package for efficient approximate density functional theory based atomistic simulations (Journal of Chemical Physics (2020) 152 (124101) DOI: 10.1063/1.5143190). Journal of Chemical Physics, 157(3), Article 039901. https://doi.org/10.1063/5.0103026

Erratum: DFTB+, a software package for efficient approximate density functional theory based atomistic simulations (Journal of Chemical Physics (2020) 152 (124101) DOI: 10.1063/1.5143190). / Hourahine, B.; Aradi, B.; Blum, V. et al.
In: Journal of Chemical Physics, Vol. 157, No. 3, 039901, 21.07.2022.

Research output: Contribution to journal › Comment/debate › peer-review

Hourahine, B, Aradi, B, Blum, V, Bonafé, F, Buccheri, A, Camacho, C, Cevallos, C, Deshaye, MY, Dumitrica, T, Dominguez, A, Ehlert, S, Elstner, M, Van Der Heide, T, Hermann, J, Irle, S, Jakowski, J, Kranz, JJ, Köhler, C, Kowalczyk, T, Kubař, T, Lee, IS, Lutsker, V, Maurer, RJ, Min, SK, Mitchell, I, Negre, C, Niehaus, TA, Niklasson, AMN, Page, AJ, Pecchia, A, Penazzi, G, Persson, MP, Rezáč, J, Sánchez, CG, Sternberg, M, Stöhr, M, Stuckenberg, F, Tkatchenko, A, Yu, VWZ & Frauenheim, T 2022, 'Erratum: DFTB+, a software package for efficient approximate density functional theory based atomistic simulations (Journal of Chemical Physics (2020) 152 (124101) DOI: 10.1063/1.5143190)', Journal of Chemical Physics, vol. 157, no. 3, 039901. https://doi.org/10.1063/5.0103026

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abstract = "The implementation of the GPU support in DFTB+, as described in Sec. III C of the original publication,1 was developed based on a previous unpublished implementation by Jacek Jakowski. In order to acknowledge his work on this first implementation, the authors of the original publication wish to include J. Jakowski as co-author. The scientific content of the original publication is not affected.",

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Erratum: DFTB+, a software package for efficient approximate density functional theory based atomistic simulations (Journal of Chemical Physics (2020) 152 (124101) DOI: 10.1063/1.5143190)

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