Hourahine, B. 
; Aradi, B. ; Blum, V. ; Bonafé, F. ; Buccheri, A. ; Camacho, C. ; Cevallos, C. ; Deshaye, M. Y. ; Dumitrică, T. ; Dominguez, A. ; Ehlert, S. ; Elstner, M. ; van der Heide, T. ; Hermann, J. ; Irle, S. ; Kranz, J. J. ; Köhler, C. ; Kowalczyk, T. ; Kubař, T. ; Lee, I. S. ; Lutsker, V. ; Maurer, R. J. ; Min, S. K. ; Mitchell, I. ; Negre, C. ; Niehaus, T. A. ; Niklasson, A. M. N. ; Page, A. J. ; Pecchia, A. ; Penazzi, G. ; Persson, M. P. ; Řezáč, J. ; Sánchez, C. G. ; Sternberg, M. ; Stöhr, M. ; Stuckenberg, F. ; Tkatchenko, A. ; Yu, V. W.-z. ; Frauenheim, T.
; Aradi, B. ; Blum, V. ; Bonafé, F. ; Buccheri, A. ; Camacho, C. ; Cevallos, C. ; Deshaye, M. Y. ; Dumitrică, T. ; Dominguez, A. ; Ehlert, S. ; Elstner, M. ; van der Heide, T. ; Hermann, J. ; Irle, S. ; Kranz, J. J. ; Köhler, C. ; Kowalczyk, T. ; Kubař, T. ; Lee, I. S. ; Lutsker, V. ; Maurer, R. J. ; Min, S. K. ; Mitchell, I. ; Negre, C. ; Niehaus, T. A. ; Niklasson, A. M. N. ; Page, A. J. ; Pecchia, A. ; Penazzi, G. ; Persson, M. P. ; Řezáč, J. ; Sánchez, C. G. ; Sternberg, M. ; Stöhr, M. ; Stuckenberg, F. ; Tkatchenko, A. ; Yu, V. W.-z. ; Frauenheim, T. DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
Article
Hourahine, B., Aradi, B. , Blum, V. , Bonafé, F. , Buccheri, A. , Camacho, C. , Cevallos, C., Deshaye, M. Y., Dumitrică, T. , Dominguez, A., Ehlert, S., Elstner, M., van der Heide, T., Hermann, J. , Irle, S. , Kranz, J. J., Köhler, C., Kowalczyk, T., Kubař, T., Lee, I. S., Lutsker, V., Maurer, R. J., Min, S. K., Mitchell, I., Negre, C., Niehaus, T. A., Niklasson, A. M. N., Page, A. J. , Pecchia, A., Penazzi, G., Persson, M. P., Řezáč, J. , Sánchez, C. G., Sternberg, M., Stöhr, M., Stuckenberg, F., Tkatchenko, A. , Yu, V. W.-z. and Frauenheim, T.
(2020)
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations.
The Journal of Chemical Physics 152 (12), p. 124101.
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| Item type | Article | ||||
| Journal or Publication Title | The Journal of Chemical Physics | ||||
| Publisher | AMER INST PHYSICS | ||||
| Place of Publication | MELVILLE | ||||
| Volume | 152 | ||||
| Number of Issue or Book Chapter | 12 | ||||
| Page Range | p. 124101 | ||||
| Date | 2020 | ||||
| Date of publication | 11 Oct 2021 12:59 | ||||
| Institutions | Physics > Institute of Theroretical Physics | ||||
| Identification Number |
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| Keywords | TIGHT-BINDING METHOD; REFERENCED KOHN-SHAM; LARGE MOLECULAR-SYSTEMS; QUANTUM MECHANICS/MOLECULAR MECHANICS; ELECTRONIC-STRUCTURE; EXCITED-STATES; SCC-DFTB; DYNAMICS SIMULATIONS; INTERACTION ENERGIES; EXCITATION-ENERGIES; | ||||
| Dewey Decimal Classification | 500 Science > 530 Physics | ||||
| Status | Published | ||||
| Refereed | Yes, this version has been refereed | ||||
| Created at the University of Regensburg | Yes | ||||
| Item ID | 50177 |
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