ICAMM Rennes 2016
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".
- NMR: "NMR calculations".
Tutorials
- 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".
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
Hybrid functionals
bandgap of Si using different DFT+HF methods
fcc Ni DOS with hybrid functional
Transition State Search of Ammonia
TS search using the NEB Method
Vibrational Analysis of the TS
TS search using the Improved Dimer Method
Adsorption of H2O on TiO2 using standard relaxation and constrained MD
constrained MD using a canonical ensemble
constrained MD using a microcanonical ensemble
Magnetism on NiO
Estimation of J magnetic coupling
Including the Spin-Orbit Coupling
Determining the Magnetic Anisotropy
Constraining the local magnetic moments
Dielectric properties and RPA
equilibrium volume of Si in the RPA
dielectric properties of Si using BSE