Chemistry Seminar: Dr. Bryan Scott Fales

The Department of Chemistry in the College of Arts and Sciences is pleased to welcome Dr. Brian Scott Fales, a Postdoctoral Scholar at the PULSE Institute and Department of Chemistry at Stanford University. The seminar will be held on Zoom. Please email chemistry@syr.edu for Zoom info.

Title: Unraveling the Photodynamics of Solar Energy Conversion Nanomaterials Using First Principles

Abstract

The scientific method relies on iterating between empirical evidence and theoretical hypotheses that describe experimental observations. The last 75 years has seen the rise of a fundamentally new approach to applying theory to difficult problems in physics and chemistry, namely through the use of computer simulations. For problems where classical theories are sufficient to describe the physics, computational tools are now routinely applied with excellent predictive power in both academic and industrial environments. In recent years, problems in chemistry, where quantum effects drive the physics, have become more tractable due to improvements to both theories and to hardware technologies, though significant challenges remain before widespread adoption of nonadiabatic quantum mechanical simulation is possible.

Computational models provide insight into photochemistry, where light-molecule interactions drive chemical reactions. Multireference theories based on the configuration interaction (CI) expansion accurately describe photo-chemical electronic structure. Determinantal basis CI methods face both computational scaling and wave function convergence challenges that have motivated decades of effort to overcome. This work describes several improvements we have recently made to the CI methodology that address these challenges. These advances enable the accurate time-dependent, nonadiabatic simulation of complex molecules which have important photochemical applications.