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

B. HourahineSUPA, Department of Physics, The University of Strathclyde 1 , Glasgow G4 0NG,Bálint AradiBremen Center for Computational Materials Science, University of Bremen 2 , Bremen,Volker BlümDepartment of Mechanical Engineering and Materials Science, Duke University 3 , Durham, North Carolina 27708,Franco P. BonaféMax Planck Institute for the Structure and Dynamics of Matter 4 , Hamburg,Alexander BuccheriSchool of Chemistry, University of Bristol 5 , Cantock’s Close, Bristol BS8 1TS,Cristopher CamachoSchool of Chemistry, University of Costa Rica 6 , San José 11501-2060,Caterina CevallosSchool of Chemistry, University of Costa Rica 6 , San José 11501-2060,Megan Y. DeshayeDepartment of Chemistry and Advanced Materials Science and Engineering Center, Western Washington University 7 , Bellingham, Washington 98225,Traian DumitricăDepartment of Mechanical Engineering, University of Minnesota 8 , Minneapolis, Minnesota 55455,Adriel DomínguezBremen Center for Computational Materials Science, University of Bremen 2 , Bremen,Sebastian EhlertUniversity of Bonn 10 , Bonn,Marcus ElstnerInstitute of Physical Chemistry, Karlsruhe Institute of Technology 11 , Karlsruhe,Tammo van der HeideBremen Center for Computational Materials Science, University of Bremen 2 , Bremen,Jan HermannFreie Universität Berlin 12 , Berlin,Stephan IrleComputational Sciences and Engineering Division, Oak Ridge National Laboratory 13 , Oak Ridge, Tennessee 37831,Julian KranzInstitute of Physical Chemistry, Karlsruhe Institute of Technology 11 , Karlsruhe,Christof KöhlerBremen Center for Computational Materials Science, University of Bremen 2 , Bremen,Tim KowalczykDepartment of Chemistry and Advanced Materials Science and Engineering Center, Western Washington University 7 , Bellingham, Washington 98225,Tomáš KubařInstitute of Physical Chemistry, Karlsruhe Institute of Technology 11 , Karlsruhe,I. S. LeeDepartment of Chemistry, Ulsan National Institute of Science and Technology 14 , Ulsan,V. LutskerInstitut I – Theoretische Physik, University of Regensburg 15 , Regensburg,Reinhard J. MaurerDepartment of Chemistry, University of Warwick 16 , Gibbet Hill Road, Coventry CV4 7AL,Seung Kyu MinDepartment of Chemistry, Ulsan National Institute of Science and Technology 14 , Ulsan,Izaac MitchellCenter for Multidimensional Carbon Materials, Institute for Basic Science (IBS) 17 , Ulsan 44919,Christian F. A. NegreTheoretical Division, Los Alamos National Laboratory 18 , Los Alamos, New Mexico 87545,Thomas A. NiehausUniversité de Lyon, Université Claude Bernard Lyon 1, CNRS, Institut Lumière Matière 19 , F-69622 Villeurbanne,Anders M. N. NiklassonTheoretical Division, Los Alamos National Laboratory 18 , Los Alamos, New Mexico 87545,Alister J. PageSchool of Environmental and Life Sciences, University of Newcastle 20 , Callaghan,Alessandro PecchiaCNR-ISMN 21 , Via Salaria km 29.300, 00015 Monterotondo Stazione, Rome,Gabriele PenazziBremen Center for Computational Materials Science, University of Bremen 2 , Bremen,Martin PerssonDassault Systemes 22 , Cambridge,Jan ŘezáčInstitute of Organic Chemistry and Biochemistry AS CR 23 , Prague,Cristián G. SánchezInstituto Interdisciplinario de Ciencias Básicas, Universidad Nacional de Cuyo, CONICET, Facultad de Ciencias Exactas y Naturales 24 , Mendoza,Michael SternbergArgonne National Laboratory 25 , Lemont, Illinois 60439,Martin StöhrDepartment of Physics and Materials Science, University of Luxembourg 26 , L-1511 Luxembourg City,F. StuckenbergBremen Center for Computational Materials Science, University of Bremen 2 , Bremen,A. TkatchenkoDepartment of Physics and Materials Science, University of Luxembourg 26 , L-1511 Luxembourg City,V. W.-z. YuDepartment of Mechanical Engineering and Materials Science, Duke University 3 , Durham, North Carolina 27708,Thomas FrauenheimBremen Center for Computational Materials Science, University of Bremen 2 , Bremen,

2020en

ABI

Annotatsiya

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.

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DOI: 10.1063/1.5143190

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