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DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

Hourahine, B.; Aradi, B.; Blum, V.; Bonafé, F.; Buccheri, A.; Camacho, C.; Cevallos, C.; Deshaye, M. Y.; Dumitric, T. Ä.; 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.; ... mehr

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 userfriendly 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.

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Verlagsausgabe §
DOI: 10.5445/IR/1000118836
Veröffentlicht am 30.04.2020
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Physikalische Chemie (IPC)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2020
Sprache Englisch
Identifikator ISSN: 0021-9606, 1089-7690, 1520-9032
KITopen-ID: 1000118836
Erschienen in The journal of chemical physics
Band 152
Heft 12
Seiten Art. Nr.: 124101
Bemerkung zur Veröffentlichung cited By 0
Vorab online veröffentlicht am 23.03.2020
Nachgewiesen in Web of Science
Scopus
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