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 and extensions beyond the standard DFT formalism including time-dependent DFT and many-body perturbation theory will be discussed. A large focus will be on the methodology applied “on-top” of DFT calculations in the search for new functional materials. While there are several tutorials/schools devoted to the teaching of traditional formalisms and methods in electronic structure theory, we believe that our focus on the materials design aspect is original.
The previous summer schools in this series in 2008 and 2010 were very successful and the positive feedback and large number of applications received showed the need for a summer school in this area. The two previous schools had around 105 participants (70 external graduate students, 20 local graduate students and 15 lecturers). As a successful event the 2008 school featured a common project on materials design which ended up as a cover paper in J. Chem. Phys. At the 2012 Summer School we will keep participation to 60 graduate students from other groups, 20 graduate students from the Technical University of Denmark, 11 invited speakers and 5 organizers/teachers from the organizing institution, thus a total of 96 participants.
Our current wealth is largely based on the access to cheap fossil fuels. This era is coming to an end, arguably making the development of sustainable energy solutions the most important scientific/technical challenge of our time. Catalysis will be central in addressing this challenge, and in converting the essentially unlimited influx of energy from the sun into useful chemically stored fuels through catalytic, electrocatalytic, and photocatalytic processes. Computational design of solid catalysts have been demonstrated in a few test cases, but in order to carry out systematic computational design of electrocatalysts and photocatalysts, the methodology has to be established for describing electron transfer processes at surfaces in solid or liquid electrolytes, for photo-absorption and charge separation in extended solids, and for electronic localization in insulators. Developing improved handles on the errors in the electronic structure description (e.g. through Bayesian Error Estimation) may also prove critical. In order to start addressing these challenges, we will teach the fundamental concepts and the current status of the areas of DFT, and DFT implementations, TDDFT, excited states, thermodynamic properties derived from electronic structure calculations, modern xcfunctionals, properties of surfaces and electron transfer at these, energy materials, error estimation, catalysis, electrocatalysis and materials design strategies.
The summer school will consist of lectures given by experts in the field followed by tutorials with exercises on the methodology covered in the lectures and exercises giving hands-on-experience with the Atomic Simulation Environment (ASE) supervised by expert users. 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. In the hands-on tutorials the students will solve problmes of relevance to the fields of catalysis, molecular transport, electronic excitations, and electrochemistry, etc.