ICAMM Rennes 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
Transition State Search of Ammonia Adsorption of H2O on TiO2
NMR calculations
- From Atoms to Bulk systems: A description of the examples "Atoms and molecules" and "Simple bulk systems".
- Surface Science: A description of the examples "A bit of surface science".
- Ammonia Flipping: A description of the examples "Transition State Search methods".
- Adsorption of H2O on TiO2: A description of the examples "Constrained Molecular Dynamics".
- Dielectric properties and RPA: A description of the examples "Dielectric properties and RPA".