Development and Applications of High Performance Electronic Structure Methods and Algorithms for Excited Molecules and Materials

Photochemically active materials are critical for applications in renewable energy, and are also of fundamental interest at the interface between physics, chemistry, and the life sciences. Photochemical processes are particularly complex because they involve multiple intrinsically quantum phenomena: chemical bond breaking and formation; electronic excited states; and environmental quantum dissipation. Associated with these phenomena are open chemical questions, such as the role of correlations of excited electrons in chemical reactions in materials, or the structure-property relationships that govern nonlinear optical response of molecules. Answering such questions through experiments alone has proved difficult. Theoretical modeling can thus add important insights at the microscopic level.

Our research project will explore and innovate accurate ab initio quantum chemistry modeling methodologies and carry out large-scale computations for electronic structures in photochemically excited molecules and materials. Novel numerical algorithms of high predictive power will be investigated, implemented and benchmarked for computational precision and efficiency. On the application side, our primary chemical interest will be to develop an understanding of each important photochemical step in the context of problems of chemical, biological and materials relevance, using powerful new electronic structure and dynamics methods firmly rooted in HKU's High Performance Computing facilities.