In this workshop, spanning 2 mornings at the end of January, you will learn how to set up, run and analyze calculations on molecules, surfaces, and bulk structures.
We will cover the molecular DFT code ADF, periodic DFT codes BAND and Quantum ESPRESSO, the fast and approximate DFTB module and reactive MD code ReaxFF.
Depending on interest we will study properties such as chemical reactions, NEXAFS, UV/VIS, band structures, dielectric function, charge transport, diffusion constants.
The workshop is for TU Delft students, PhD students, post-docs, and employees.
PhD students will earn 1 graduate school point upon completion.