SummerSchool2016

Summer school, August 14th-19th, 2016

 
The 2016 CAMD Summer School on Electronic Structure Theory and Materials Design

- co-sponsered by Psi-k and The Danish Agency for Science, Technology and Innovation

Abstract

 

The school taught PhD students from all over the world the basic and more advanced concepts in modern electronic structure theory including ground state density functional theory (DFT) and many-body methods. Emphasis was put on the methodology applied “on-top” of ab-initio calculations which is essential for the computational design of new functional materials. This was achieved through a combination of lectures given by world leading experts and hands-on computer exercises.

 

 

Scientific summary

The primary purpose of the 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. 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 did 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), time-dependent density functional theory (TDDFT), correlation energies from the random phase approximation, Berry phases and topological insulators, heterogeneous catalysis, electrochemistry and electron transport in nanostructures. 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, there were introductory lectures on machine learning, materials databases, and materials informatics and it was shown how to perform materials design using data mining from materials databases and machine learning.

 

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 in 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). GPAW is based on the projector-augmented wave methodology and can perform computations on real space grids, plane waves or localized atomic orbitals. Besides ground state DFT, GPAW can perform various post-DFT electronic structures calculations such as GW, BSE, and TDDFT – all exemplified by pedagogical exercises. The ASE is a general purpose open source simulation environment that can be used to setup, control, and analyze electronic structure simulations carried out in a variety of electronic structure codes, e.g. including VASP, Octopus, GPAW, Dacapo, AbInit, ASAP, and Siesta. The exercises was supervised by expert users of ASE and GPAW.

 

   

Invited Lecturers:

Jens K. Nørskov, Stanford University, USA:
"Materials Design and Catalysis"

Hardy Gross, Freie Universität Berlin, Germany:
Density Functional Theory and its Extensions” (tutorial)

 Thomas Bligaard, SLAC National Accelerator Laboratory, USA:
“Catalysis informatics”   

 

Christopher Wolverton, Northwestern University, USA:
“Materials Design with Databases”

 

Patrick Rinke; Aalto University School of Sciences, Finland:
“Many-Body Perturbation Theory” (tutorial)

 

Andrea Marini,Consiglio Nazionale delle Ricerche, Italy:
”Ultrafast electronic processes”

 

Giulia Galli, University of Chicago, USA:
”Large-scale GW calculations”

 

Ingrid Mertig, Martin Luther Universität, Halle-Wittenberg, Germany:
“Berry Phase Physics from First Principles” (tutorial)

 

Stefan Blügel, Forschungszentrum Jülich, Germany:
“Non-collinear Magnetism and Spin-Orbit coupling in DFT” (tutorial)

 

Mads Brandbyge, Technical University of Denmark:
“Graphene nanoelectronics”

 

Nicola Marzari, École Polytechnique Féderale de Lausanne, Switzerland:
“Orbital-density-dependent functionals”

 

Karsten Reuter, Technische Universität München, Germany:
“Multiscale Modeling of Catalytic Processes"

    

Jan Rossmeisl, Copenhagen University, Denmark:  
“Electrochemistry”

Matthias Scheffler, Fritz Haber Institute of the Max Planck Society, Germany:
“Computational Materials Science and the Future”

Kurt Stokbro, QuantumWise A/S, Denmark:
"Electronic Structure Theory on the World Market"

Lecturers by organizers:

Kristian S. Thygesen:
“2D materials and heterostructures

Karsten W. Jacobsen:
Machine learning and density functionals(tutorial)   

 

Thomas Olsen:
"Correlation energies beyond the Random Phase Approximation"

 

Jakob Schiøtz:

"Simulating nanoparticles at the atomic and electronic scale"

 

Tejs Vegge: 

“Electrochemical energy conversion and storage”


Scientific Organizing Committee:

Kristian S. Thygesen, Technical University of Denmark

Karsten W. Jacobsen, Technical University of Denmark

Jakob Schiøtz, Technical University of Denmark

Thomas Olsen, Technical University of Denmark

Tejs Vegge, Technical University of Denmark

Contact

Marianne Ærsøe
Administrative Officer, HR & PhD
DTU Physics
+45 45 25 31 73