CAMD Summer School 2024

Electronic Structure Theory and Materials Design

August 18-23, 2024

Scientific summary

The primary purpose of this summer school is to teach the students how electronic structure theory can be used for materials design.

An introduction to density functional theory (DFT) with particular emphasis on practical methodology and implementation aspects will be given. In addition, extensions beyond the standard DFT formalism including time-dependent DFT, time-dependent DFT (TDDFT), non-collinear spin and Many-body perturbation theory will be discussed.

The subjects will provide the students with a basic toolbox that will allow them to perform first principles analysis of a large variety of problems in physics and chemistry. For example, quasiparticle excitations in the GW approximation, excitons from the Bethe-Salpeter Equation (BSE), heterogeneous catalysis, electrochemistry and magnetism.

The students will then be taught how to embed electronic structure calculations in a framework that facilitates design of materials with specific properties. For this purpose, there will be introductory lectures on machine learning, materials databases, and materials informatics.

The summer school will consist of lectures by international experts in the field followed by computer exercises giving hands-on-experience with the concepts discussed in the lectures.

The lectures will be divided into tutorial lectures which cover the basic theory on specific subjects, and applied lectures where it is demonstrated how to apply the methodology to tackle cutting edge research problems.

The computer exercises will be based on the electronic structure code GPAW and the Atomic Simulation Environment (ASE). During the exercises, the students will work in small groups with the focus on learning to produce publication quality simulations. The exercises have been tailored specifically to the present school and cover the topics of magnetism, photovoltaics, machine learning batteries and catalysis.

ECTS points:

In order to get the 2.5 ECTS points for the school, students must present a poster at the poster session and participate actively in the lectures and exercises.