School on DFT and Beyond: Electronic Structure Theory in the Era of Data-Driven Science

July 27 – August 7, 2020 POSTPONED

São Paulo, Brazil



Due to COVID-19, the school has been postponed. The new dates will be defined soon. 

Computational studies of molecules and condensed matter with ab initio electronic structure theory, i.e. computational materials science, aims to explore the huge uncharted territory of the chemical and structural space of materials. By doing so, it addresses current global challenges like the quest for efficient and sustainable use of energy resources. Besides its traditional role in interpreting experimental results, the accuracy of these methods also allows for predicting and designing new materials. As such, understanding and being able to run reliable first-principles simulations has become indispensable for condensed-matter physicists, chemists, and materials scientists of the present generation.

In this Hands-On school, senior experts and young specialists will give a comprehensive and pedagogical introduction on the fundamental principles and the cutting-edge theories in the areas of electronic structure theory, ab initio molecular dynamics, and machine learning applied to chemical physics and material science. Practical hands-on tutorials and Q&A sessions will ensure that different topics of interest can be discussed.  The main computational workhorse for the afternoon sessions will be the FHI-aims all-electron code and codes connected to it. The overall school, however, is not designed to teach a single code, but rather to introduce scientific concepts.

There is no registration fee and limited funds are available for travel and local expenses. If you need financial support, one recommendation letter and a poster abstract are required.


  • Silvana Botti (Friedrich Schiller University Jena, Germany)
  • Volker Blum (Duke University, USA)
  • Klaus Capelle (UFABC, Brazil)
  • Christian Carbogno (FHI, Germany)
  • Michele Ceriotti (EPFL, Switzerland)
  • Gustavo Dalpian (UFABC, Brazil)
  • Maurice de Koning (UNICAMP, Brazil)
  • Luca Ghiringhelli (FHI, Germany)
  • Dorothea Golze (Aalto University – Finland)
  • Oliver Hofmann (Technical University Graz, Austria)
  • Angela Klautau (UFPA, Brazil)
  • Miguel Marques (University of Halle, Germany)
  • Luana Pedroza (UFABC, Brazil)
  • Patrick Rinke (Aalto University, Finland)
  • Alexandre Rocha (IFT-UNESP, Brazil)
  • Mariana Rossi (FHI/MPSD, Germany)
  • Matthias Scheffler (FHI, Germany)
  • Alex Tkatchenko (University of Luxembourg)
  • Weitao Yang (Duke University, USA)


  • Carsten Baldauf (FHI/Universität Leipzig, Germany)
  • Adalberto Fazzio (LNNANO/CNPEM, Brazil)
  • Luana Pedroza (UFABC, Brazil)
  • Alexandre Rocha (IFT-UNESP, Brazil)
  • Mariana Rossi (FHI/MPSD, Germany)
  • Matthias Scheffler (FHI, Germany)



Online application is now closed


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Additional Information

Visa information: Nationals from several countries in Latin America and Europe, Australia, Canada, Japan and USA are exempt from tourist visa. Please check here which nationals need a tourist visa to enter Brazil.

Accommodation: Participants, whose accommodation will be provided by the institute, will stay at The Universe Flat. Hotel recommendations are available here

How to reach the Institute: The school will be held at ICTP South American Institute, located at IFT-UNESP, which is across the street from a major bus and subway terminal (Terminal Barra Funda). The address which is closer to the entrance of the IFT-UNESP building is R. Jornalista Aloysio Biondi, 120 – Barra Funda, São Paulo. The easiest way to reach us is by subway or bus, please find instructions here.

Yellow fever vaccination is recommended for travellers going to Brazil. Note that the vaccine needs to be taken at least ten days before the trip to be effective. Information: