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. 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

Computational Chemistry and Nanomaterial

Research output: Contribution to journal › Comment/debate

3 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 III C of the original publication,1 was developed based on a previous unpublished implementation by Jacek Jakowski.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
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

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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

@article{61776d02aa8f40848ac7fa1933bc2795,

title = "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)",

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.",

author = "B. Hourahine and B. Aradi and V. Blum and F. Bonaf{\'e} and A. Buccheri and C. Camacho and C. Cevallos and Deshaye, \{M. Y.\} and T. Dumitrica and A. Dominguez and S. Ehlert and M. Elstner and \{Van Der Heide\}, T. and J. Hermann and S. Irle and J. Jakowski and Kranz, \{J. J.\} and C. K{\"o}hler and T. Kowalczyk and T. Kuba{\v r} and Lee, \{I. S.\} and V. Lutsker and Maurer, \{R. J.\} and Min, \{S. K.\} and I. Mitchell and C. Negre and Niehaus, \{T. A.\} and Niklasson, \{A. M.N.\} and Page, \{A. J.\} and A. Pecchia and G. Penazzi and Persson, \{M. P.\} and J. Rez{\'a}{\v c} and S{\'a}nchez, \{C. G.\} and M. Sternberg and M. St{\"o}hr and F. Stuckenberg and A. Tkatchenko and Yu, \{V. W.Z.\} and T. Frauenheim",

year = "2022",

month = jul,

day = "21",

doi = "10.1063/5.0103026",

language = "English",

volume = "157",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "3",

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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

TY - JOUR

T1 - Erratum

T2 - 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)

AU - Hourahine, B.

AU - Aradi, B.

AU - Blum, V.

AU - Bonafé, F.

AU - Buccheri, A.

AU - Camacho, C.

AU - Cevallos, C.

AU - Deshaye, M. Y.

AU - Dumitrica, T.

AU - Dominguez, A.

AU - Ehlert, S.

AU - Elstner, M.

AU - Van Der Heide, T.

AU - Hermann, J.

AU - Irle, S.

AU - Jakowski, J.

AU - Kranz, J. J.

AU - Köhler, C.

AU - Kowalczyk, T.

AU - Kubař, T.

AU - Lee, I. S.

AU - Lutsker, V.

AU - Maurer, R. J.

AU - Min, S. K.

AU - Mitchell, I.

AU - Negre, C.

AU - Niehaus, T. A.

AU - Niklasson, A. M.N.

AU - Page, A. J.

AU - Pecchia, A.

AU - Penazzi, G.

AU - Persson, M. P.

AU - Rezáč, J.

AU - Sánchez, C. G.

AU - Sternberg, M.

AU - Stöhr, M.

AU - Stuckenberg, F.

AU - Tkatchenko, A.

AU - Yu, V. W.Z.

AU - Frauenheim, T.

PY - 2022/7/21

Y1 - 2022/7/21

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/85135202156

U2 - 10.1063/5.0103026

DO - 10.1063/5.0103026

M3 - Comment/debate

C2 - 35868926

AN - SCOPUS:85135202156

SN - 0021-9606

VL - 157

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 3

M1 - 039901

ER -

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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