Atomic-scale materials design

The group is developing electronic structure methods and atomic simulation techniques of relevance for materials design. In particular, we work on:

• Development of the Atomic Simulation Environment (ASE) and the electronic structure code GPAW
• Establishment of databases for low-dimensional materials in the Computational Materials Repository
• Machine learning approaches to materials screening
• Machine learning enabled global optimization techniques for atomic structure determination
• Uncertainty quantification of density functional theory (DFT) calculations 

Links to our open source codes and databases:

The Atomic Simulation Environment (ASE) 

The GPAW electronic structure code 

The BEACON code for global atomic structure optimization 

The Computational Materials Repository (CMR) 

The Computational 1D materials database (C1DB) 

Publications from the group can be found at Google Scholar.