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DFTB+ Training

This course is available both on-site and on-line:

  • On-line: 3 hours
  • On-site: 1 day

On completion of the workshop the user will have covered:

  • Basic concepts of the density functional theory tight binding approach and the approximations involved
  • Development of DFTB+ parameters by using small molecule fragments or solid state structures with DMol3 and DBTB+.
  • Background on concepts such as thermal smearing, basis set cutoffs
  • Tasks (Energy, geometry optimization, dynamics, parameterization)
  • Properties (band structures, density of states, electron density, orbitals, population analysis)

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