ICAMM Rennes 2019: Difference between revisions

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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