Hourahine, B. and Aradi, B. and Blum, V. and Bonafe, F. and Buccheri, A. and Camacho, C. and Cevallos, C. and Deshaye, M. Y. and Dumitrica, T. and Dominguez, A. and Ehlert, S. and Elstner, M. and van der Heide, T. and Hermann, J. and Irle, S. and Kranz, J. J. and Koehler, C. and Kowalczyk, T. and Kubar, T. and Lee, I. S. and Lutsker, V. and Maurer, R. J. and Min, S. K. and Mitchell, I. and Negre, C. and Niehaus, T. A. and Niklasson, A. M. N. and Page, A. J. and Pecchia, A. and Penazzi, G. and Persson, M. P. and Rezac, J. and Sanchez, C. G. and Sternberg, M. and Stoehr, M. and Stuckenberg, F. and Tkatchenko, A. and Yu, V. W. -z. and Frauenheim, T. (2020) DFTB plus , a software package for efficient approximate density functional theory based atomistic simulations. JOURNAL OF CHEMICAL PHYSICS, 152 (12): 124101. ISSN 0021-9606, 1089-7690
Full text not available from this repository. (Request a copy)Abstract
DFTB+ is a versatile community developed open source software package offering fast and efficient methods for carrying out atomistic quantum mechanical simulations. By implementing various methods approximating density functional theory (DFT), such as the density functional based tight binding (DFTB) and the extended tight binding method, it enables simulations of large systems and long timescales with reasonable accuracy while being considerably faster for typical simulations than the respective ab initio methods. Based on the DFTB framework, it additionally offers approximated versions of various DFT extensions including hybrid functionals, time dependent formalism for treating excited systems, electron transport using non-equilibrium Green's functions, and many more. DFTB+ can be used as a user-friendly standalone application in addition to being embedded into other software packages as a library or acting as a calculation-server accessed by socket communication. We give an overview of the recently developed capabilities of the DFTB+ code, demonstrating with a few use case examples, discuss the strengths and weaknesses of the various features, and also discuss on-going developments and possible future perspectives. (C) 2020 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
| Item Type: | Article |
|---|---|
| Uncontrolled 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; |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 29 Mar 2021 07:00 |
| Last Modified: | 29 Mar 2021 07:00 |
| URI: | https://pred.uni-regensburg.de/id/eprint/44881 |
Actions (login required)
 |
View Item |
