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Difference between revisions of "ICAMM Rennes 2019"

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==== NEB and constrained MD ====
 
==== NEB and constrained MD ====
  
[[Transition State Search of Ammonia]]
+
*[[Transition State Search of Ammonia]]
  
[[Adsorption of H2O on TiO2]]
+
*[[Adsorption of H2O on TiO2]]
  
 
==== Magnetism in NiO ====
 
==== Magnetism in NiO ====
  
[[NiO GGA]]
+
*[[NiO GGA]]
  
[[NiO GGA+U]]
+
*[[NiO GGA+U]]
  
[[NiO HSE06]]
+
*[[NiO HSE06]]
  
[[Estimation of J magnetic coupling]]
+
*[[Estimation of J magnetic coupling]]
  
[[Including the Spin-Orbit Coupling]]
+
*[[Including the Spin-Orbit Coupling]]
  
[[Determining the Magnetic Anisotropy]]
+
*[[Determining the Magnetic Anisotropy]]
  
[[Constraining the local magnetic moments]]
+
*[[Constraining the local magnetic moments]]
  
 
==== NMR calculations ====
 
==== NMR calculations ====
  
[[alpha-SiO2]]
+
*[[alpha-SiO2]]
  
[[alpha-AlF3]]
+
*[[alpha-AlF3]]
  
  

Revision as of 19:08, 23 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

NEB and constrained MD

Magnetism in NiO

NMR calculations


Miscellaneous

HOWTO: running the exercises