Faculty Profile of Daniel Kats

We are extending the coupled cluster theory, one of the most successful theories for ab-initio simulations of molecules, to study strongly correlated, extended and periodic molecular systems. We are developing novel coupled cluster approaches and embedding methodologies, and use automatic coding techniques to implement the new methods. These methods can be applied to various molecular or model systems, with strongly and weakly correlated electrons, to calculate ground and excited state properties and to predict or explain experimental findings. The lion's share of our implementations is done in our open-source Julia package for electron-correlation methods ElemCo.jl.