ICAMM Rennes 2016: Difference between revisions
| Line 84: | Line 84: | ||
=== Transition State Search of Ammonia === | === Transition State Search of Ammonia === | ||
[[ | [[relaxed geometry]] | ||
[[TS search using the NEB Method]] | [[TS search using the NEB Method]] | ||
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[[Vibrational Analysis of the TS]] | [[Vibrational Analysis of the TS]] | ||
[[TS search using the Improved Dimer Method]] | [[TS search using the Improved Dimer Method]] | ||
=== Magnetism on NiO === | === Magnetism on NiO === | ||
Revision as of 19:43, 24 August 2016
Lectures
- DFT, PW, and PAW: "VASP: The basics. DFT, plane waves, PAW, ...".
- Hybrid functionals: "VASP: Hybrid functionals".
- RPA (GW and ACFDT): "VASP: Beyond DFT. The Random Phase Approximation".
Tutorials
- Tutorial1: A description of the examples "Atoms and molecules" and "Simple bulk systems".
- Tutorial2: A description of the examples "A bit of surface science".
Exercises
Atoms and molecules
O atom spinpolarized low symmetry
Simple bulk systems
A bit of surface science
partial DOS of CO on Ni 111 surface
vibrational frequencies of CO on Ni 111 surface
Transition State Search of Ammonia
TS search using the NEB Method
Vibrational Analysis of the TS
TS search using the Improved Dimer Method
Magnetism on NiO
Estimation of J magnetic coupling
Including the Spin-Orbit Coupling
Determining the Magnetic Anisotropy
Constraining the local magnetic moments