Welcome!

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The discovery of novel materials is key on the route to face global challenges like quest for efficient and sustainable use of energy resources. Computational approaches play a central role here as they allow us to explore uncharted territory in chemical and materials space, for example in order to develop novel batteries, highly efficient solar cells, stable biocatalysts, or carbon dioxide fixation strategies.

This "Hands-On" school on first-principles approaches focuses on the calculation of the electronic structure and relevant properties of materials ranging from the basics up to some of the most advanced aspects of the field. The intrinsic and numerical accuracy, efficiency, and reproducibility of the underlying approximations will be discussed with a focus on density-functional theory (DFT), but also on quantum-chemistry methods and many-body perturbation theory. The following application examples will be included: structure sampling for multiscale problems (from molecules, nanoclusters to solids/surfaces), ab initio statistical mechanics, electronic and heat transport and optical properties, and high-throughput materials discovery. Additionally, the screening/searching approaches in materials and chemical spaces and exascale challenge problems are presented.

The workshop features morning lectures that introduce basics and advanced topics. In the afternoons, participants will gain experience in hands-on sessions guided by skilled tutors. The main computational workhorse for the afternoon sessions will be the FHI-aims all-electron code, which embodies all necessary methods. The overall workshop, however, is not designed to teach a single code, but rather to introduce scientific concepts.

The workshop will be held at:

University of Barcelona, Spain, August 26th to September 6th, 2019
For space reasons, the number of participants will be limited to about 60.

Important dates:

Endorsed by:

Organized by: