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      • NEB calculations parallelized over images
      • Diffusion of gold atom on Al(100) surface
      • ab initio molecular dynamics (DFT/MD)
      • Ehrenfest dynamics (TDDFT/MD)
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Molecular dynamicsΒΆ

  • NEB calculations parallelized over images
  • Diffusion of gold atom on Al(100) surface
    • Making Python Tool Boxes
    • Writing an adsorption script
  • ab initio molecular dynamics (DFT/MD)
    • Transmission of hydrogen through graphene
    • References
  • Ehrenfest dynamics (TDDFT/MD)
    • Ground state
    • Simulating H2 dissociation
    • Electronic stopping in graphene
    • References

You might also be interested in these ASE tutorials:

Molecular dynamics Nudged elastic band calculations

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