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Theoretical Methods In Surface Science

Tutorial Seminar on Theoretical Methods in Surface Science

Sunday 26th August , 10:00-16:00, €50 (Lunch and coffee included)  

Location: Building 1525, Room 323, Aarhus University
   Map showing the location of Room 323 


Density Functional Theory (Prof. Henrik Grönbeck)

- The total energy as a functional of the electron density
- Examples of DFT implementations
- Calculations of surface properties for metals and oxides

Kinetic Monte Carlo (Dr. Mie Andersen)

-The kinetic Monte Carlo algorithm
-Identification of elementary processes and their associated rate constants
-Examples of KMC models for catalysis, ion diffusion and crystal growth using the "kmos" software
-Current frontiers: low-barrier problem, lateral interactions, sensitivity analysis

Machine Learning (Prof. Bjørk Hammer)

- machine learning representations of chemical compounds
- automated categorisation of surface structures by unsupervised machine learning
- prediction of surface structure energies by supervised machine learning
- outlook on use of machine learning in surface science

Detailed programme

10:00-10:45 DFT (Henrik Grönbeck)
10:45-11:15 Coffee
11:15-12:00 DFT (Henrik Grönbeck)
12:00-13:00 Lunch
13:00-14:15 KMC (Mie Andersen)
14:15-14:30 Coffee
14:30-15:45 Machine Learning (Bjørk Hammer)
16:00 ECOSS Welcome Reception.