CAMD Summer School 2020 – Electronic Structure and Materials Design, August 16-21, 2020.

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, non-collinear spin, spin-orbit coupling, Berry phases 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), properties of topological insulators, 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 in tutorial lectures, which covers 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 focus on learning to carry out high-quality simulations. The exercises have been 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 number of participants have been growing steadily from around 100 to 140 participants. At the 2020 Summer School we expect at least 140 participants.

 

List of confirmed speakers with tentative titles:

  • Weitao Yang: Density functional theory (tutorial)
  • Jakob Schiøtz: Introduction to GPAW/ASE/exercises
  • Jens Nørskov: Catalysis for sustainable fuels and chemicals (tutorial)
  • Karsten Reuter: Multiscale modeling in catalysis
  • Jan Rossmeisl: Electrochemistry (tutorial)
  • Nuria Lopez: Recent discoveries in computational catalysis
  • Georg Kresse: Diagrammatic approaches to electronic structure theory (tutorial)
  • Patrick Rinke: Theoretical spectroscopy
  • Kristian Thygesen: Electronic excitations and high-throughput screening
  • Karsten W. Jacobsen:  Machine learning and materials
  • Thomas Bligaard: Materials informatics
  • Tejs Vegge: Battery materials and interfaces
  • Thomas Olsen: Magnetism and spin-orbit physics (tutorial)
  • Ingrid Mertig: Topology and the Berry phase
  • Nicola Spaldin: Multiferroics
  • Hardy Gross: Non-adiabatic dynamics
  • Feliciano Giustino: Electron-phonon coupling
  • Chris Wolverton: The future of computational materials design

Location

The summer school will take place at Marienlyst Strandhotel (https://www.marienlyst.dk).

It will begin on August 16 around lunch time and end on August 21 in the mid-afternoon.

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Contact

Bettina Norling Raae
Section secretary / PhD secretary
DTU Physics
+4593 51 09 24

Contact

Karsten Wedel Jacobsen
Professor
DTU Physics
+4545 25 31 86