Workshops

Basics of density-functional theory and fast guide to actual calculations

From APW to LAPW to (L)APW+lo

Introduction to the WIEN2k code

Installing the WIEN2k code and Practical session I: Testing the numerical accuracy I, and calculating bulk E(V) curves

Poster parade: announcing the posters, 2 minutes per participant

Algorithms for total-energy minimization and forces

Structure optimization, phase trasitions, phonons

k-point summation, "electron temperature", and more

Practical session II: Testing the numerical accuracy II, and calculating equilibrium structures, phase transitions frozen phonons

Comparison of different xc functionals

Charge densities, energy bands, density of states, and Fermi surfaces

Bridging scales: Ab initio thermodynamics

Practical session III: Calculating charge densities, energy bands, and density of states

QM/MM calculations and applications to Biophysics

Bridging scales: Ab initio molecular dynamics and kinetic Monte Carlo

Calculating core-level shifts, surface core-level shifts, STM images

Practical session IV: Calculations for surfaces; surface structure, surface core-level shifts, and STM images

Spin-orbit coupling, magnetism, strongly correlated electrons: charge-, spin- and orbital ordering I

Spin-orbit coupling, magnetism, strongly correlated electrons: charge-, spin- and orbital ordering II

Electron-phonon coupling

Novel functionals and the GW approach

Excited states: time-dependent DFT, self-energies in the GW approximation, and evaluating the Bethe-Salpeter equation

Comparison of different methods and codes:(L) APW, LMTO, PAW, pseudo potentials, gaussian, etc.