Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 152, Issue 12, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.5143190
Keywords
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Funding
- EPSRC [EP/P015719/1, EP/P022308/1]
- University of Costa Rica [115-B9-461]
- DOE [DE-AC05-00OR22725]
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division, Geoscience Program
- National Science Foundation RUI Award [CHE-1664674]
- National Science Foundation CAREER Award [DMR-1848067]
- National Science Foundation [CMMI-1332228]
- UKRI Future Leaders Fellowship [MR/S016023/1]
- U.S. Department of Energy Office of Basic Energy Sciences [FWP LANLE8AN]
- U.S. Department of Energy through the Los Alamos National Laboratory
- Exascale Computing Project of the U.S. Department of Energy, Office of Science and the National Nuclear Security Administration [17-SC-20-SC]
- Laboratoire d'Excellence iMUST
- Fonds National de la Recherche, Luxembourg (AFR Ph.D. Grant) [CNDTEC]
- European Research Council (ERC-CoG BeStMo)
- National Science Foundation (NSF) [1450280]
- Molecular Sciences Software Institute under NSF [1547580]
- Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory (ORNL)
- Exascale Computing Project of the U.S. Department of Energy, National Nuclear Security Administration [17-SC-20-SC]
- EPSRC [EP/P015719/1] Funding Source: UKRI
- Direct For Computer & Info Scie & Enginr
- Office of Advanced Cyberinfrastructure (OAC) [1450280] Funding Source: National Science Foundation
- Direct For Computer & Info Scie & Enginr
- Office of Advanced Cyberinfrastructure (OAC) [1547580] Funding Source: National Science Foundation
- National Research Foundation of Korea [IBS-R019-D1-2020-A00, 2017H1A2A1043792] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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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/).
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