Abstract

The school will teach 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 will be put on the methodology applied “on-top” of ab-initio calculations which is essential for the computational design of new functional materials. This will be achieved through a combination of lectures given by world leading experts and hands-on computer exercises.

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. 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), 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 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 and it will be shown how to perform materials design using data mining from materials databases and machine learning.

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). 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 will be supervised by expert users of ASE and GPAW.

During the exercises the students will work in small groups with the focus on learning to produce publication quality simulations on the local computer-cluster. There will be a set of introductory exercises, which serves to introduce the students to the codes as well as to give the basic hands-on experience with DFT calculations. After completing these, the students will continue with a large set of advanced exercise within the fields of e.g. Catalysis, Molecular electronics, Electrochemistry, GW calculations, magnetic structures, correlation energies from the Random Phase Approximation etc.

The previous summer schools in this series in 2008, 2010, 2012, and 2014 were very successful and the positive feedback and large number of applications received showed the need for a summer school in this area. The four previous schools had around 110 participants (70 external graduate students, 20 local graduate students and 20 lecturers). At the 2016 Summer School we expect participation of 60-80 graduate students from other groups, 20 graduate students from the Technical University of Denmark, 15 invited speakers and 6 organizers/teachers from the organizing institution.

School program

The venue for the school is the campus of the Technical University of Denmark near Copenhagen. It is organized by the Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark. The summer school is running for six days, starting around noon on Sunday August 14th and ending on Friday August 19th in the afternoon. The detailed program will be available soon. Each day is divided into morning lectures, afternoon lectures, and computer exercises. The morning lectures will primarily be tutorial, whereas the afternoon lectures will present applications of basic theory.

Confirmed 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: (tentatively confirmed)
“Non-collinear Magnetism and Spin-Orbit coupling in DFT” (tutorial)

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

Anatole von Lilienfeld, University of Basel, Switzerland:
“Machine Learning Approach to Quantum Mechanics”

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

Karsten Reuter, Technische Universität München, Germany: (tentatively confirmed)
“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

Credits:

A diploma which certifies that the students have participated and earned 2,5 ECTS points will be issued to the participants upon completion of the summer school.

Registration:

The registration fee is 700 €, which covers lectures, materials, excursion, as well as accommodation during the summer school (6 nights; arrival Saturday August 13th and departure Friday August 19th). Breakfasts and lunches are included. Participants are expected to uphold expenses for food in the evenings themselves. However, dinner at the poster session and dinner in connection with the excursion are included, too.

For participants who do not need housing we have a reduced fee of 350 €. This fee do not include breakfast either.