Electronic Structure and Materials Design, August 14-19, 2022
Scientific summary
The primary purpose of this summer school was 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 was given. In addition, extensions beyond the standard DFT formalism including time-dependent DFT, non-collinear spin, spin-orbit coupling, Berry phases and Many-body perturbation theory was discussed.
The subjects provided 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), properties of topological insulators, heterogeneous catalysis, electrochemistry and magnetism.
The students was then taught how to embed electronic structure calculations in a framework that facilitates design of materials with specific properties. For this purpose, there was introductory lectures on machine learning, materials databases, and materials informatics.
The summer school consisted 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 was divided in tutorial lectures, which covers the basic theory on specific subjects and applied lectures, where it was demonstrated how to apply the methodology to tackle cutting edge research problems.
The computer exercises was based on the electronic structure code GPAW and the Atomic Simulation Environment (ASE). During the exercises the students worked in small groups with the focus on learning to produce publication quality simulations. The exercises were tailored specifically to the present school and cover the topics of magnetism, photovoltaics, machine learning batteries and catalysis.
The previous summer schools in this series (2008, 2010, 2012, 2014, 2016, and 2018) were very successful and the positive feedback and large number of applications have clearly demonstrated the need for this summer school. The six previous schools have been growing steadily from 100 to 140 participants.
ECTS points
In order to get the 2.5 ECTS points for the school, students had to present a poster at the poster session and participate actively in the lectures and exercises.
Speakers at the Summer School 2022:
- Andrew M. Rappe
- Christopher M. Wolverton
- Feliciano Giustino
- Hardy Gross
- Jakob Schiøtz
- Karsten Reuter
- Jan Rossmeisl
- Karsten Wedel Jacobsen
- Kristian Sommer Thygesen
- Nuria López
- Patrick Rinke
- Thomas Bligaard
- Weitao Yang
- Thomas Olsen
- Claudia Filippi
- Tejs Vegge
- Roser Valenti
- Titus Neupert
- Georg Kresse
- Søren Smidstrup