DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
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...
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| Veröffentlicht in: | The Journal of chemical physics Jg. 152; H. 12; S. 124101 |
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| Hauptverfasser: | , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , |
| Format: | Journal Article |
| Sprache: | Englisch |
| Veröffentlicht: |
United States
31.03.2020
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| ISSN: | 1089-7690, 1089-7690 |
| Online-Zugang: | Weitere Angaben |
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| 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. |
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| AbstractList | 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.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. 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. |
| Author | Kowalczyk, T Min, S K Sternberg, M Ehlert, S Page, A J Sánchez, C G Yu, V W-Z Maurer, R J Buccheri, A Bonafé, F Kubař, T Stöhr, M Lutsker, V Persson, M P Irle, S Aradi, B Dumitrică, T Deshaye, M Y Penazzi, G Hermann, J Köhler, C Niehaus, T A Elstner, M Stuckenberg, F Kranz, J J Lee, I S Dominguez, A Negre, C Camacho, C Mitchell, I Blum, V van der Heide, T Řezáč, J Tkatchenko, A Cevallos, C Frauenheim, T Hourahine, B Niklasson, A M N Pecchia, A |
| Author_xml | – sequence: 1 givenname: B orcidid: 0000000276677101 surname: Hourahine fullname: Hourahine, B organization: SUPA, Department of Physics, The University of Strathclyde, Glasgow G4 0NG, United Kingdom – sequence: 2 givenname: B orcidid: 000000017182841X surname: Aradi fullname: Aradi, B organization: Bremen Center for Computational Materials Science, University of Bremen, Bremen, Germany – sequence: 3 givenname: V orcidid: 0000000186607230 surname: Blum fullname: Blum, V organization: Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA – sequence: 4 givenname: F orcidid: 0000000220696776 surname: Bonafé fullname: Bonafé, F organization: Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany – sequence: 5 givenname: A orcidid: 0000000159838631 surname: Buccheri fullname: Buccheri, A organization: School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, United Kingdom – sequence: 6 givenname: C orcidid: 0000000256679505 surname: Camacho fullname: Camacho, C organization: School of Chemistry, University of Costa Rica, San José 11501-2060, Costa Rica – sequence: 7 givenname: C orcidid: 000000026708091X surname: Cevallos fullname: Cevallos, C organization: School of Chemistry, University of Costa Rica, San José 11501-2060, Costa Rica – sequence: 8 givenname: M Y surname: Deshaye fullname: Deshaye, M Y organization: Department of Chemistry and Advanced Materials Science and Engineering Center, Western Washington University, Bellingham, Washington 98225, USA – sequence: 9 givenname: T orcidid: 0000000163201625 surname: Dumitrică fullname: Dumitrică, T organization: Department of Mechanical Engineering, University of Minnesota, Minneapolis, Minnesota 55455, USA – sequence: 10 givenname: A surname: Dominguez fullname: Dominguez, A organization: Bremen Center for Computational Materials Science, University of Bremen, Bremen, Germany – sequence: 11 givenname: S orcidid: 000000017809771X surname: Ehlert fullname: Ehlert, S organization: University of Bonn, Bonn, Germany – sequence: 12 givenname: M surname: Elstner fullname: Elstner, M organization: Institute of Physical Chemistry, Karlsruhe Institute of Technology, Karlsruhe, Germany – sequence: 13 givenname: T surname: van der Heide fullname: van der Heide, T organization: Bremen Center for Computational Materials Science, University of Bremen, Bremen, Germany – sequence: 14 givenname: J orcidid: 0000000227790749 surname: Hermann fullname: Hermann, J organization: Freie Universität Berlin, Berlin, Germany – sequence: 15 givenname: S orcidid: 0000000349954991 surname: Irle fullname: Irle, S organization: Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA – sequence: 16 givenname: J J surname: Kranz fullname: Kranz, J J organization: Institute of Physical Chemistry, Karlsruhe Institute of Technology, Karlsruhe, Germany – sequence: 17 givenname: C surname: Köhler fullname: Köhler, C organization: Bremen Center for Computational Materials Science, University of Bremen, Bremen, Germany – sequence: 18 givenname: T orcidid: 000000031806059X surname: Kowalczyk fullname: Kowalczyk, T organization: Department of Chemistry and Advanced Materials Science and Engineering Center, Western Washington University, Bellingham, Washington 98225, USA – sequence: 19 givenname: T orcidid: 0000000224196912 surname: Kubař fullname: Kubař, T organization: Institute of Physical Chemistry, Karlsruhe Institute of Technology, Karlsruhe, Germany – sequence: 20 givenname: I S surname: Lee fullname: Lee, I S organization: Department of Chemistry, Ulsan National Institute of Science and Technology, Ulsan, South Korea – sequence: 21 givenname: V surname: Lutsker fullname: Lutsker, V organization: Institut I - Theoretische Physik, University of Regensburg, Regensburg, Germany – sequence: 22 givenname: R J orcidid: 000000023004785X surname: Maurer fullname: Maurer, R J organization: Department of Chemistry, University of Warwick, Gibbet Hill Road, Coventry CV4 7AL, United Kingdom – sequence: 23 givenname: S K orcidid: 0000000156363407 surname: Min fullname: Min, S K organization: Department of Chemistry, Ulsan National Institute of Science and Technology, Ulsan, South Korea – sequence: 24 givenname: I orcidid: 0000000224937127 surname: Mitchell fullname: Mitchell, I organization: Center for Multidimensional Carbon Materials, Institute for Basic Science (IBS), Ulsan 44919, South Korea – sequence: 25 givenname: C surname: Negre fullname: Negre, C organization: Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA – sequence: 26 givenname: T A orcidid: 0000000195767658 surname: Niehaus fullname: Niehaus, T A organization: Université de Lyon, Université Claude Bernard Lyon 1, CNRS, Institut Lumière Matière, F-69622 Villeurbanne, France – sequence: 27 givenname: A M N orcidid: 0000000318564982 surname: Niklasson fullname: Niklasson, A M N organization: Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA – sequence: 28 givenname: A J orcidid: 0000000284442775 surname: Page fullname: Page, A J organization: School of Environmental and Life Sciences, University of Newcastle, Callaghan, Australia – sequence: 29 givenname: A orcidid: 0000000180938610 surname: Pecchia fullname: Pecchia, A organization: CNR-ISMN, Via Salaria km 29.300, 00015 Monterotondo Stazione, Rome, Italy – sequence: 30 givenname: G orcidid: 000000016116156X surname: Penazzi fullname: Penazzi, G organization: Bremen Center for Computational Materials Science, University of Bremen, Bremen, Germany – sequence: 31 givenname: M P orcidid: 0000000250784232 surname: Persson fullname: Persson, M P organization: Dassault Systemes, Cambridge, United Kingdom – sequence: 32 givenname: J orcidid: 0000000168497314 surname: Řezáč fullname: Řezáč, J organization: Institute of Organic Chemistry and Biochemistry AS CR, Prague, Czech Republic – sequence: 33 givenname: C G orcidid: 0000000176161802 surname: Sánchez fullname: Sánchez, C G organization: Instituto Interdisciplinario de Ciencias Básicas, Universidad Nacional de Cuyo, CONICET, Facultad de Ciencias Exactas y Naturales, Mendoza, Argentina – sequence: 34 givenname: M surname: Sternberg fullname: Sternberg, M organization: Argonne National Laboratory, Lemont, Illinois 60439, USA – sequence: 35 givenname: M orcidid: 0000000240684692 surname: Stöhr fullname: Stöhr, M organization: Department of Physics and Materials Science, University of Luxembourg, L-1511 Luxembourg City, Luxembourg – sequence: 36 givenname: F surname: Stuckenberg fullname: Stuckenberg, F organization: Bremen Center for Computational Materials Science, University of Bremen, Bremen, Germany – sequence: 37 givenname: A surname: Tkatchenko fullname: Tkatchenko, A organization: Department of Physics and Materials Science, University of Luxembourg, L-1511 Luxembourg City, Luxembourg – sequence: 38 givenname: V W-Z surname: Yu fullname: Yu, V W-Z organization: Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA – sequence: 39 givenname: T surname: Frauenheim fullname: Frauenheim, T organization: Bremen Center for Computational Materials Science, University of Bremen, Bremen, Germany |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/32241125$$D View this record in MEDLINE/PubMed |
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