Summer school on DFT and Beyond: Accuracy, Efficiency and Reproducibility in Computational Materials Science
- Matthias Scheffler (Fritz Haber Institute of the Max Planck Society (FHI), Berlin, Germany)
- Igor Ying Zhang (Fritz Haber Institute of the Max Planck Society (FHI), Berlin, Germany)
- Carsten Baldauf (Fritz Haber Institute of the Max Planck Society (FHI), Berlin, Germany)
- Volker Blum (Duke University, Durham, NC, USA, USA)
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.
With this school, we will educate young scientists in the basics and recent advances of electronic-structure theory. The focus will be in particular on density-functional theory (DFT), but also topics beyond DFT will be covered: ab initio thermodynamics and statistical mechanics, excited-state properties, nuclear quantum effects, multi-scale modeling, and machine learning approaches to potential parametrization, Big-Data dimensionality reduction, and property prediction. Such methods are widely applicable from biophysics to materials science and are a driving force for the discovery and design of molecules and materials. During this event, we will discuss the underlying concepts and thereby raise awareness for success stories, problems, and current challenges.
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.