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

Further Examples

NEB and constrained MD

Transition State Search of Ammonia

Adsorption of H2O on TiO2

Magnetism in NiO

NiO GGA

NiO GGA+U

NiO HSE06

Estimation of J magnetic coupling

Including the Spin-Orbit Coupling

Determining the Magnetic Anisotropy

Constraining the local magnetic moments

NMR calculations

alpha-SiO2

alpha-AlF3

• 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".

Miscellaneous

HOWTO: running the exercises