Kursinformation

Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. In this course the basic theoretical underpinnings and concepts underlying DFT calculations are introduced and practical hands-on training on the usage and capabilities of the open-source state-of-the-art code GPAW is provided.

Accordingly, the course is split into two parts. In the first part, the student will first learn or refresh mathematical (functionals, Lagrangian multipliers, numerical solutions of linear equations and eigenvalue problems) and quantum mechanical (Schrödinger equation, Hartee and Hartree-Fock equations) skills. Thereafter the fundamental theorems of DFT are introduced, including the concept of the exchange-correlation functional, were the local density approximation (LDA) will be discussed in detail and generalised-gradient approximation (GGA) on a  more qualitative level. Finally, some details concerning the practical solution of DFT equations (basis sets, pseudopotentials) on a computer will be presented.

In the exercises, the students will be guided to eventually implement their own DFT code in python. This will be achieved by a stepwise increase of complexity. The goal is to be better understand the theory discussed in the lectures, not to implement a highly efficient code.

In the second part, the lectures will focus on applied problems  in materials science/physics/chemistry that can be solved using DFT calculations. In the hands-on tutorials, the student will learn how to compute mechanical properties, bulk phase diagrams, surface/interface structure and composition, and kinetic descriptors for diffusion problems and chemical reactions. To some    extend, we will also analyse electronic properties of selected systems.

Course Material and Literature:

• For the first part, lecture notes will be provided. For the second, presentation slides will also be available.
• Suitable books for additional reading are:
  1. Kohanoff, Electronic structure calculations for solids and molecules
  2. Koch/Holthausen, A chemist's guide to denisty functional theory

More details will be given in the first lecture.