Univ.-Prof. Dr. Anatole von Lilienfeld

Professur für Computational Material Discovery an der Fakultät für Physik

2002-2005 PhD studies at Ecole Polytechnique F´ed´erale de Lausanne, CH
2005-2007 Swiss National Science Postdoctoral Associate, New York University, NY, USA
2007-2010 Truman Fellow, Sandia National Laboratories, NM, USA
2011-2013 Staff Scientist, Argonne National Laboratory, IL, USA
2013-2015 Assistant professor (SNF grant), University of Basel, CH
2016 Associate professor, Free University Brussels, BE
2016-2019 Assistant professor (tenure track), University of Basel, CH
2017 ERC Consolidator grant H2020
2019-2020 Associate professor, University of Basel, CH
since October 2020 Professor of Computational Material Discovery, Computational Materials Physics, University of Vienna

"Materials design has played a crucial role in improving practically all technical aspects of modern life. Examples include catalysts, molecular electronics, semiconductors, or batteries. Conventionally, the development of new materials has been painstakingly slow. While computational design is already well established within the engineering sciences, its application to materials is still in its infancy. The research in my lab deals with the question how one could use computers to accelerate the discovery step in this process. We develop advanced numerical methods, based on physics and machine learning, enabling the rapid and unbiased exploration of chemical compound space in order to pinpoint promising novel materials candidates predicted to exhibit desirable properties. 

Due to hardware improving exponentially over the last decades, however, the applicability of physics based theory towards the computational prediction of materials properties has been strengthening so rapidly that by now the holy grail of virtual materials discovery seems to be in reach. Achieving this goal could have tremendous benefits for society at large. For example, in 2019, the weekly magazine Barron's even published a Commentary naming 'materials on demand' (through computation) as one out, of three technologies, which could create a trillion dollar market within the next decade." (Anatole von Lilienfeld)