WIEN2k Workshop
Lectures
“Introduction to Density Functional Theory and the LAPW method”
“Introduction to WIEN2k package”
Exercises
I: Getting started, struct file, init, scf, charge density, DOS, bands
II: Volume optimization
III: Structure optimization
IV: Magnetism
V: Hybrid-DFT
VI: Core level spectroscopy (XSPEC).
Turbomole Workshop
Lectures
“Exploring Potential Energy Surface”
“Hartree-Fock method and beyond”
“Introduction to Density Functional Theory (somewhat chemically biased)”
Exercises
I: Getting started, preparing input and running calculations for simple closed-shell molecules,
II: DFT calculations on transition metal complexes.
III: Selected advanced topics: treatment of non covalent interactions in Turbomole (MP2, DFT-D); COSMO model for solvent; time dependent DFT for UV-Vis electronic spectra.
