Designing Energy Materials

Harald Oberhofer, Chair for Theoretical Physics VII, University of Bayreuth, Germany

Tuesday 16 September 2025, 12.00 PM

ICMAB - Sala d'Actes Carles Miravitlles

Abstract

With the advent of ever more powerful computers and more accurate, yet efficient algorithms, computational science has by now been widely accepted as a valuable and equal contribution to both pure theory and experiment. Traditionally, computation thereby played the roles of elucidating microscopic properties and mechanisms of given systems and reaction pathways. Recently, though, modern data science approaches such as data-mining and explainable machine learning allowed computation to take on a role of pro-active exploration and design, supplementing the traditional roles of computational materials science.

In my talk I will describe our use of such techniques to discover, understand, and design materials novel photovoltaic materials such as organic semiconductors and perovskites.

Short bio

Harald Oberhofer studied physics at the University of Vienna. There, he finished his PhD in Physics under the supervision of Christoph Dellago in 2008. He then joined the group of Jochen Blumberger at the University of Cambridge as a post-doctoral research associate. In 2011 he jouned the group of Karsten Reuter at the Technical University of Munich first as an Alexander von Humboldt Research fellow and later as a group leader. Since 2021 he holds the Chair for Theoretical Physics VII / Computational Materials Design at the University of Bayreuth. In 2017 he was awarded the Hans Fischer Memorial award and the Ernst Haage prize for chemical energy conversion and in 2021 a Heisenberg Professorship of the German Science Foundation.

Hosted by Mariano Campoy, from the NANOPTO group (Materials for Energy Research Line)

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