The Valeev Group

Research Interests:

Chemical theory is routinely used to interpret experimental results and guide designs of new experiments. Truly predictive theoretical methods which can replace some or most experiments are nevertheless still elusive. The goal of our research is to develop quantum mechanical methods which can predict, rather than explain, properties of molecules and materials. This objective can only be achieved by advancing molecular structure theory in accord with modern numerical methods and computer resources. Some of the ongoing efforts include:

• Development of explicitly correlated quantum mechanical methods which describe molecular structures and properties more accurately and at a lower cost than the standard methods.

• Exploration of non-Born-Oppenheimer methods which take into account the quantum mechanical nature of atomic nuclei. Such methods can be used to explain the fine details of molecular spectra or describe tunneling of proton in enzymatic reactions.

• Description of charge transfer processes in organic electronic materials and devices.

• Development of advanced software for computation of electronic structure, including massively scalable explicitly correlated code and a compiler for electronic structure integrals.