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

作者：Ben Hourahine, Bálint Aradi, Volker Blüm, Franco P. Bonafé, Alexander Buccheri, Cristopher Camacho, Caterina Cevallos, Megan Y. Deshaye, Traian Dumitrică, Adriel Domínguez, Sebastian Ehlert, Marcus Elstner, Tammo van der Heide, Jan Hermann, Stephan Irle, Julian Kranz, Christof Köhler, Tim Kowalczyk, Tomáš Kubař, I. S. Lee, V. Lutsker, Reinhard J. Maurer, Seung Kyu Min, Izaac Mitchell, Christian F. A. Negre, Thomas A. Niehaus, Anders M. N. Niklasson, Alister J. Page, Alessandro Pecchia, Gabriele Penazzi, Martin Persson, Jan Řezáč, Cristián Gabriel Sánchez, Michael Sternberg, Martin Stöhr, F. Stuckenberg, A. Tkatchenko, V. W.-z. Yu, Thomas Frauenheim · 发表于：The Journal of Chemical Physics · 年份：2020 · DOI：10.1063/1.5143190 · 被引用次数：1214 · 研究领域：nanoparticles nucleation surface interactions、Advanced Chemical Physics Studies、Machine Learning in Materials Science

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.