Talk - Karsten Wedel Jacobsen: "Accelerating Density Functional Theory calculations with machine learning."
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Karsten Wedel Jacobsen
Accelerating Density Functional Theory calculations with machine learning.
Density Functional Theory calculations are increasingly used to identify new materials with optimal properties for a given application. Such material screening studies may involve DFT calculations of thousands of materials and it is therefore a key challenge to speed up the calculations and to improve the search strategy. In the talk I shall describe some recent attempts to use Gaussian processes to accelerate local structure optimization and to apply message passing neural networks to replace DFT calculations of the stability of materials.