In the newly minted Eriksen Lab @ DTU Kemi, 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.
If you’ve got a strong background in either chemistry or physics – with interests in quantum mechanics and its application to molecular problems – and you’re further keen on pursuing a research project along these lines as one of an inaugural group of project students in our lab, then please don’t hesitate to get in touch by contacting me at: janus@kemi.dtu.dk. Given that our group is still in the early stages of coming together, I will be able to offer ample time for research supervision and discussions along the way. Potential projects may have an emphasis on either code developments (written primarily in Python) or applications to interesting chemical problems, we can accommodate both interests either way.
Possible Project Titles:
- Simulations of Local Properties in Condensed Phases
- Decompositions of Charge Transfer Excitations in Solution
- Spin Gaps in Extended Polyacenes
