The overarching aim of my research is to accurately resolve the electronic and nuclear dynamics of chemical systems to gain mechanistic insight into excited state processes of relevance to energy conversion and storage. My recent work has focused on first principles molecular dynamics, in which the time evolution of nuclear coordinates can be predicted with knowledge of the electronic potential energy (i.e. solutions of the electronic Schrodinger equation) at different nuclear positions. These methods typically treat nuclei as classical particles, meaning that their motion obeys Newtonian mechanics. In this case, nuclear motions are dictated by the slope of the electronic potential in the same way that the motion of a ball evolving under the gravitational potential is determined by the slope of the surface on which it resides.
I am currently developing methods for extending these classical nuclear dynamics methods to capture some purely quantum-mechanical effects without explicitly solving the Schrodinger equation for the combined electron-nuclear system. Through the application of a stochastic state-switching algorithm, the correct electronic state population throughout a nuclear trajectory can be determined statistically. During the CEI fellowship funding period, I will be using these and other computational tools to track nuclear rearrangements that occur when lithium ions trapped in Earth-abundant semiconductors are electrochemically reduced, with the goal of better understanding the degradation mechanisms affecting these materials when used as electrodes in high-capacity lithium ion batteries.
My long-term goal is to teach and establish a theoretical/physical chemistry research group at a primarily undergraduate institution that adopts a research-based pedagogy via the theoretical investigation of mechanisms implicated in energy conversion and storage technologies.
Advisor: Xiaosong Li, Chemistry
Product of lasting value- poster on battery research