6 papers
How Symmetry Governs the Dihedral Angle Dependence of Intermolecular Spin-Orbit Coupling
Antonio J. Garzon-Ramirez, Connor K. Terry Weatherly, Kyle T. Kairys +2
Spin-orbit, charge-transfer intersystem crossing (SOCT-ISC) allows for the efficient production of triplet excited states in donor-acceptor (DA) dyads without the involvement of he…
Surface hopping simulations show valley depolarization driven by exciton-phonon resonance
Alex Krotz, Roel Tempelaar
Resonances between excitonic transitions and nuclear coordinates have been shown to drive a variety of excited-state dynamical phenomena in molecular systems. Here, we report mixed…
Focused Sampling for Low-Cost and Accurate Ehrenfest Modeling of Cavity Quantum Electrodynamics
Ming-Hsiu Hsieh, Alex Krotz, Roel Tempelaar
An economic modeling approach for cavity quantum electrodynamics is provided by mean-field dynamics, wherein the optical field is described classically while a self-consistent inte…
QC Lab: A Python Package for Quantum-Classical Dynamics
Alex Krotz, Ethan Byrd, Ken Miyazaki +1
QC Lab is an open-source Python package for QC dynamics simulations aimed to promote the development of QC algorithms, and their application to a wide variety of relevant model pro…
Optically Addressing Circularly-Polarized Vibrations in Molecules
Chientzu Lin, Connor K. Terry Weatherly, Roel Tempelaar
Circularly-polarized (CP) vibrations are the nuclear-motion analog of CP light, emerging in molecules with non-Abelian point-group symmetry that support orthogonal and degenerate v…
Mixed Quantum-Classical Dynamics Yields Anharmonic Rabi Oscillations
Ming-Hsiu Hsieh, Roel Tempelaar
We apply a mixed quantum-classical (MQC) approach to the quantum Rabi model, involving a classical optical field coupled self-consistently to a quantum two-level system. Under the…