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Difference between revisions of "ICAMM Rennes 2019"

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[[Adsorption of H2O on TiO2]]
 
[[Adsorption of H2O on TiO2]]
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=== Magnetism in NiO ===
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[[NiO GGA]]
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[[NiO GGA+U]]
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[[NiO HSE06]]
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[[Estimation of J magnetic coupling]]
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[[Including the Spin-Orbit Coupling]]
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[[Determining the Magnetic Anisotropy]]
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[[Constraining the local magnetic moments]]
  
 
==== NMR calculations ====
 
==== NMR calculations ====

Revision as of 18:13, 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

Transition State Search of Ammonia

Adsorption of H2O on TiO2

Magnetism in NiO

NiO GGA

NiO GGA+U

NiO HSE06

Estimation of J magnetic coupling

Including the Spin-Orbit Coupling

Determining the Magnetic Anisotropy

Constraining the local magnetic moments

NMR calculations

alpha-SiO2

alpha-AlF3


Miscellaneous

HOWTO: running the exercises