Talk - Karsten Wedel Jacobsen: "Accelerating Density Functional Theory calculations with machine learning."

20.11.2018 | Karin Vittrup

Dato tir 27 nov
Tid 11:15 12:15
Sted 1520-737



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.

Institut for Fysik og Astronomi, Medarbejdere, Offentligheden / Pressen