In the newly minted Eriksen Lab @ DTU Chemistry, we’re using computers to probe and simulate the inner workings of a wide array of molecular systems. In particular, we’re interested in using novel techniques for decomposing and thereby rationalising complex electronic structure theory, and we’re currently looking to explore how the concept of spatial locality of charge and spin may be used to unravel intriguing molecular phenomena, regardless of whether these are driven by structural distortions, solvent environment phases, or even light-matter interactions. In the process, we’ll involve a wealth of interesting aspects of modern-day quantum chemistry.

For instance, we’re actively developing and employing high-throughput workflows by means of threaded and parallel distributed computing in the group, and we’re moreover expecting to involve an increased degree of machine learning techniques for clustering and regression purposes in the years to come.