ONETEP Documentation

Contents:

  • Starting with ONETEP
  • Working with GitHub
  • Ground State Calculation Setup
  • Correlation and Constrained DFT
  • Dynamics
    • Born-Oppenheimer Molecular Dynamics
    • Phonon calculations
  • Transition States and NEB
  • Spectroscopy and Transport
  • Population Analysis
  • QM/MM (TINKTEP) and Polarisable Embedding
  • Properties
  • Relaxation
  • Density Functional Tight Binding (DFTB)
  • Performance considerations
  • Developer Area
ONETEP Documentation
  • Dynamics
  • View page source

Dynamics

Contents:

  • Born-Oppenheimer Molecular Dynamics
  • Phonon calculations
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