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ONETEP Predictor 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 on molecular modeling and density functional theory (plane wave basis sets, core treatment, exchange-correlation potentials, smearing)
  • Background on the description of the DFT density matrix formulation in ONETEP which provides linear scaling with the system size.
  • Tasks (energy, geometry optimization, transition state search)
  • Properties (density of states, electron density, electron potential, orbitals, population analysis)

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