CAMD Summer School 2024

Electronic Structure Theory and Materials Design

August 18-23, 2024

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, time-dependent DFT (TDDFT), non-collinear spin and Many-body perturbation theory were 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), heterogeneous catalysis, electrochemistry and magnetism.

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

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 were divided into tutorial lectures, which covered 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 were 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 had been tailored specifically to the present school and covered 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 had to present a poster at the poster session and participate actively in the lectures and exercises.

Poster prize sponsored by Royal Society of Chemistry.

 

 

Confirmed speakers:

 

  • Nicola Marzari      
  • Jakob Schiøtz                
  • Thomas Bligaard  
  • Georg Kastlunger
  • Karoliina Honkala
  • Aleksandra Vojvodic
  • Patrick Rinke
  • Lucia Reining
  • Hardy Gross
  • Adam Gali
  • Michele Ceriotti
  • Hannes Jónsson
  • Boris Kozinsky
  • Tejs Vegge 
  • Karsten Wedel Jacobsen
  • Kristian Thygesen
  • Thomas Olsen
  • Jeff Neaton
  • Søren Smidstrup
  • Christopher Wolverton

 

Kontakt

Thomas Olsen
Lektor
DTU Fysik
26 29 06 41

Kontakt

Lone Jensen Coe
Projektkoordinator
DTU Fysik
93 51 09 28