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) 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…

• NS
  National Science Foundation

  Awards: CMMI-1332228, 1332228, 00OR22725, 1664674, 1547580, CHE-1664674, DE-AC05-00OR22725, CAREER, 1450280, 1848067, 17-SC-20-SC, DMR-1848067
• UD
  U.S. Department of Energy

  Awards: AC05-00OR22725, Contract No. DE-AC05-00OR22725, . DE-AC05-00OR22725, 17-SC-20-SC, No. DE-AC05-00OR22725, LANLE8AN, DE-AC05, 00OR22725
• B
  Battelle

  Awards: AC05-00OR22725, DE-AC05, DE-AC05-00OR22725
• RC
  Research Corporation for Science Advancement
• UR
  UK Research and Innovation

  Award: MR/S016023/1
• U
  UT-Battelle

  Awards: 17-SC-20-SC, DE-AC05-, No. DE-AC05-00OR22725, AC05-00OR22725
• DF
  Deutsche Forschungsgemeinschaft

  Awards: RTG 2247, DFG-RTG 2247, DE-AC05-00OR22725
• FN
  Fonds National de la Recherche Luxembourg
• UD
  Universidad de Costa Rica
• OO
  Office of Science

  Awards: DE-AC05-00OR22725, No. DE-AC05-00OR22725, 17-SC-20-SC, AC05-00OR22725
• NN
  National Nuclear Security Administration

  Awards: 17-SC-20-SC, DE-AC05-00OR22725
• EA
  Engineering and Physical Sciences Research Council

  Awards: EP/P015719/1, EP/P015719/1, EP/P022308/1, MR/S016023/1, EP/P022308/1
• DO
  Division of Materials Research

  Award: DMR-1848067
• DO
  Division of Civil, Mechanical and Manufacturing Innovation

  Awards: CAREER, CMMI-1332228
• DO
  Division of Chemistry

  Awards: CAREER, CHE-1664674
• BE
  Basic Energy Sciences

  Awards: DE-AC05-00OR22725, AC05-00OR22725, 17-SC-20-SC, LANLE8AN, FWP LANLE8AN
• CS
  Chemical Sciences, Geosciences, and Biosciences Division

  Awards: DE-AC05-00OR22725, 17-SC-20-SC, LANLE8AN
• OR
  Oak Ridge National Laboratory

  Awards: 17-SC-20-SC, AC05-00OR22725, Contract No. DE-AC05-00OR22725
• LA
  Los Alamos National Laboratory

  Award: DE-AC05-00OR22725