Molecular dynamics

• 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