Kursinformation

Density functional theory (DFT) is the most frequently used computational electronic-structure method for studying and predicting properties of isolated molecules, bulk solids and interfaces, including surfaces. From being used by only a few specialists, DFT hast become a standard tool in Materials Science that can (in principle) be used by any educated researcher, and is now even transitioning from academia into industry.

This course aims at equipping students from Materials Science, Physics and Chemistry with

• basic concepts of DFT (Hohennberg-Kohn theorems, Thomas-Fermi-Dirac vs. Kohn-Sham theory, exchange and correlation),

• most relevant numerical aspects (planewave, LCAO and finite-difference methods),

• practical experience in applying DFT to selected problems (elastic properties, phonons and thermodynamics, diffusion and catalysis, electronic structure)

The course is divided into two parts. In the first part, the focus is on concepts and numerical aspects. These concepts and numerical aspects will be introduced in a set of 7 regular lectures and reinforced by students implementing (parts of) their own DFT code (using python, under guidance, no need to worry) in dedicated exercise sessions. In the second part, hands-on tutorials will introduce the students to the state-of-the-art DFT package GPAW (https://wiki.fysik.dtu.dk/gpaw/) and how to use it for solving practical problems. Further training will be obtained in guided exercise sessions.