Humboldt-Universität zu Berlin - Faculty of Mathematics and Natural Sciences - Theoretical Chemistry

Welcome to the Usvyat Group


One of the focal research topics in our group is development of quantum chemical methods for periodic systems and extended molecules. We develop purely periodic, embedded-fragment and finite-cluster approaches aiming at a quantitatively accurate description of the electronic structure in extended systems in the ground and excited state. Most of our methods employ local correlation techniques, which not only allow for a reduced scaling of the computational cost with the system size, but also form a natural framework for the embedded-fragment schemes.




Besides method development, we have several application projects. One area of interest is the accurate description of intermolecular interactions in periodic systems and large molecular complexes. We are also generally interested in studying ground and excited state processes at surfaces or interfaces.