The CAMD Summer School - Electronic Structure Theory and Materials Design 2018

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), Berry phases and 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 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, 2014, and 2016 were very successful and the positive feedback and large number of applications received showed the need for a summer school in this area. The five previous schools had around 110 participants (70 external graduate students, 20 local graduate students and 20 lecturers). At the 2018 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 5 organizers/teachers from the organizing institution. Compared to previous summer schools we have including new subjects that are gaining territory in the field such as topological insulators and machine learning.

DTU Physics - Fysikvej, building 307 - 2800 Kongens Lyngby - Denmark

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