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
- DFT, PW, and PAW: "VASP: The basics(1). DFT, plane waves, PAW, ...".
- electronic convergence, BZ sampling: "VASP: The basics(2). electronic convergence, BZ sampling ...".
- structure relaxation, MD: "VASP: The basics(3). structure relaxation, phonons, MD...".
- Hybrid functionals: "VASP: Hybrid functionals".
- Dielectric properties: "VASP: Dielectric response. Perturbation theory, linear response, and finite electric fields".
- Beyond DFT: RPA: "VASP: beyond DFT. The Random-Phase-Approximation".
- BSE: "VASP: Beyond DFT. The Bethe-Salpeter Equation".
- Magnetism: "Magnetism: Spin-orbit coupling, magnetic exchange and anisotropy".
Tutorials
- Atoms and Molecules
- Simple Bulk Systems
- A bit of Surface Science
- Hybrid Functionals
- Optical Properties and Dielectric Response
- The Random-Phase-Approximation: GW and ACFDT
- The Bethe-Salpeter equation
- Magnetism
Further Examples
NEB and constrained MD
Magnetism in NiO
NMR calculations
- From Atoms to Bulk systems: A description of the examples "Atoms and molecules" and "Simple bulk systems".
- Dielectric properties and RPA: A description of the examples "Dielectric properties and RPA".