Hsing-Ta Chen

The Chen research group is broadly interested in the intersection of chemistry, physics, and materials. Research in the Chen group focuses on developing theoretical tools and using high-performance computing facilities aimed at excited-state dynamics and light-matter interactions. The systems studied range from plasmonic excitation of metallic clusters, laser-driven non-adiabatic molecular dynamics, and collective optical response of molecular ensembles. These systems are of key importance for understanding many recent experimental advances that current theoretical approaches cannot accurately predict.

Our focus is quantifying electron transfer and energy conversion processes at the interface between molecules and materials strongly interacting with light. We are particularly interested in non-adiabatic dynamics methods (specifically surface hopping) and many-body quantum simulation (for example, quantum Monte Carlo). Our major goal is to develop reliable theoretical models and simulation methods to guide experimental improvements in next-generation photovoltaic cells and facilitate new design principles for electronic nano-devices.

Publications

1. "Methods to Calculate Electronic Excited-state Dynamics For Molecules on Large Metal Clusters with Many States: Ensuring Fast Overlap Calculations and a Robust Choice of Phase" Chen, Hsing-Ta; Chen, Junhan; Cofer-Shabica, Vale; Zhou, Zeyu; Athavale, Vishikh; Medders, Gregory; Menger, Maximilian; Subotnik, Joseph E; Jin, Zuxin. J. Chem. Theory Comput. 2022, 18(6), 3296–3307.
2. "Non-adiabatic Dynamics in a Laser Field: Using Floquet Fewest Switches Surface Hopping To Calculate Electronic Populations for Slow Nuclear Velocities" Zhou, Zeyu; Chen, Hsing-Ta; Nitzan, Abraham; Subotnik, Joseph E.  J. Chem. Theory Comput. 2020, 16(2), 821-834.
3. "Ehrenfest+R dynamics. I. A mixed quantum-classical electrodynamics simulation of spontaneous emission" Chen, Hsing-Ta; Li, Tao E.; Sukharev, Maxim; Nitzan, Abraham; Subotnik, Joseph E. J. Chem. Phys. 2019, 150, 044102.
4. "Inchworm Monte Carlo for exact non-adiabatic dynamics I. Theory and algorithms" Chen, Hsing-Ta; Cohen, Guy; Reichman, David R. J. Chem. Phys. 2017, 146, 054105.