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Difference between revisions of "ICAMM Rennes 2019"

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== Further Examples ==
== Further Examples ==
==== Relaxation and MD ====
==== NEB and constrained MD ====
[[Transition State Search of Ammonia]]
[[Transition State Search of Ammonia]]

Revision as of 18:05, 23 June 2019


  • Dielectric properties: "VASP: Dielectric response. Perturbation theory, linear response, and finite electric fields".
  • BSE: "VASP: Beyond DFT. The Bethe-Salpeter Equation".
  • Magnetism: "Magnetism: Spin-orbit coupling, magnetic exchange and anisotropy".


Further Examples

NEB and constrained MD

Transition State Search of Ammonia

Adsorption of H2O on TiO2

NMR calculations




HOWTO: running the exercises