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Machines that help predict the structure of materials at the atomic level.

PhD defence Friday 5 November 2021, Mads-Peter Verner Christensen

2021.11.05 | Karen Konradi

Mads-Peter Verner Christensen

In his PhD studies Mads-Peter has studied global optimization methods for use with atomistic systems. In nature materials often occur in the energetically most favourable configuration, with quantum mechanics providing a way of calculating that energy, which allows computer simulations to be used to predict the structure of materials at the atomic level - which is the first step towards predicting the properties of new materials. However, this is a difficult optimization problem with an enormous number of possible solutions, therefore advanced methods are required in order to find the correct solution, which machine learning methods can help with.

These methods can learn using data collected on the fly and use that learned knowledge to help guide the optimization process.
The PhD study was completed at Department of Physics and Astronomy, Faculty of Natural Sciences, Aarhus University.

This summary was prepared by the PhD student.

Time: Friday 5 November 2021, at 14.00

Place: Building 1520, room 737, Aarhus Universitet

The PhD defence will be held online. To receive a link to the event, please send an e-mail to aps@phys.au.dk.

Title of PhD thesis: Atomistic Global Optimization: Bias Through Machine Learning                

Contact Information: e-mail: machri@phys.au.dk , tel.: +45 26368734

Members of assessment committee:

Professor Jörg Behler, Institut für Physikalische Chemie Georg-August-Universität Göttingen Germany.

Professor Chris J Pickard, Department of Materials Science and Metallurgy University of Cambridge, UK.

Associate Professor Brian Julsgaard (chairmain), Department of Physics and Astronomy, Aarhus University Denmark

Main supervisor:

Professor Bjørk Hammer, Department of Physics and Astronomi, Aarhus Universitet, Danmark

Language: The PhD dissertation will be defended in English


The defence is public.

Due to the coronavirus situation, the PhD thesis will not be available for reading at the offices of the PhD administration. Instead, interested parties may send an e-mail to gradschool.nat@au.dk to receive a digital copy of the PhD thesis. Please note, it may in certain cases be necessary to make an individual arrangement to read the PhD thesis.

PhD defence
16882 / i43