Mathematical and Numerical Aspects of Quantum Dynamics

New methods for the quantum simulation of biological and inorganic catalysts

Thomas Miller

California Institute of Technology

A primary focus of our research is the development of dynamics simulation methods that reveal the mechanistic details of quantum mechanical reactions that are central to biological and molecular catalysis. The nature of this effort is three-fold: we work from the foundation of quantum statistical mechanics and semiclassical dynamics to develop path-integral methods that significantly expand the scope and reliability of condensed-phase quantum dynamics simulation; we develop quantum embedding methods that improve the description of molecular interactions in systems with subtle electronic properties; and we apply these methods to the elucidation of complex chemical systems. In the talk, we will describe recent progress in this effort.