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Difference between revisions of "ICAMM Rennes 2019"

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== Further Examples ==
 
== Further Examples ==
==== NEB and constrained MD ====
+
==== Nudge Elastic Band Method and constrained Molecular Dynamics ====
 +
 
 +
*[[Liquid Si - Standard MD]]
  
 
*[[Transition State Search of Ammonia]]
 
*[[Transition State Search of Ammonia]]
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*[[Adsorption of H2O on TiO2]]
 
*[[Adsorption of H2O on TiO2]]
  
*[[Liquid Si - Standard MD]]
 
  
 
==== Magnetism in NiO ====
 
==== Magnetism in NiO ====

Revision as of 17:50, 24 June 2019

Lectures

  • 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".

Tutorials

Further Examples

Nudge Elastic Band Method and constrained Molecular Dynamics


Magnetism in NiO

NMR calculations


Miscellaneous

HOWTO: running the exercises