Abstract:
Quantum materials are poised to unlock new technological opportunities, but it remains unclear how their behavior is governed by lattice vibrations (phonons). I will present our efforts at studying phonon-driven dynamics of quantum materials based on inexpensive mixed quantum–classical (MQC) methodologies. While such methods have traditionally been developed for molecules, we have recently reformulated them in momentum space tailored to solids. In addition, we have extended the applicability of MQC methods to topologically-nontrivial systems. As an exemplary application, I will present an investigation into spin–valley polarization dynamics of monolayer transition-metal dichalcogenides, where the microscopic detail afforded by our modeling framework allows us to identify exciton–phonon resonances as a key contributor to depolarization.
Biography:
Roel (pronounced "Rule") is an Assistant Professor of Chemistry at Northwestern University. Hailing from the Netherlands, he received his Ph.D. in 2015 from the University of Groningen, where he was advised by Jasper Knoester and Thomas La Cour Jansen. During his graduate years, the Dutch government awarded him the Huygens Fellowship to conduct research at Temple University under guidance of Frank Spano. For his postdoctoral studies at Columbia University in the group of David Reichman, he received the Rubicon Grant from the Dutch Research Council. Since starting his independent career at Northwestern University in January 2020, he has been a recipient of the NSF CAREER award, the Alfred P. Sloan Research Fellowship, and the Cadence/OpenEye Outstanding Junior Faculty Award by the ACS COMP Division.
Seminar Series by the NYU-ECNU Center for Computational Chemistry at NYU Shanghai
This event is open to the NYU Shanghai, NYU, ECNU community and the computational chemistry community.