9 papers
Nuclear-Electronic Quantum Dynamics in a Plasmonic Nanocavity
Jonathan H. Fetherolf, Tim Duong, Tao E. Li +1
Plasmonic nanocavities are a promising platform for strong light-matter coupling and enhanced spectroscopies at the single-molecule level. These nanoscale environments are challeng…
Nonlinear Freezing of Vibrational Polariton Transport via Mesoscale Simulations
Xinwei Ji, Tao E. Li
Two-dimensional real-space imaging of vibrational polariton transport in planar Fabry--Pérot microcavities is numerically simulated via the mesoscale cavity molecular dynamics app…
FermiLink: A Unified Agent Framework for Multidomain Autonomous Scientific Simulations
Gang Meng, Andres Felipe Bocanegra Vargas, Xinwei Ji +7
Artificial-intelligence (AI) agent frameworks have been developed for autonomous scientific simulations, but most current agent frameworks are tailored to a single or a small set o…
Two-dimensional IR-Raman spectroscopy of vibrational polaritons: Role of dipole surfaces
Xinwei Ji, Tomislav Begusic, Tao E. Li
Nonlinear spectroscopy provides a unique perspective to understand time-resolved molecular dynamics under vibrational strong coupling (VSC). Herein, equilibrium-nonequilibrium cavi…
FDTD with Auxiliary Bath Fields for Condensed-Phase Polaritonics: Fundamentals and Implementation
Tao E. Li
Understanding condensed-phase polariton experiments requires accurately accounting for both realistic cavity geometries and the interplay between polaritons and material dark modes…
Light-Matter Entanglement in Real-Time Nuclear-Electronic Orbital Polariton Dynamics
Millan F. Welman, Tao E. Li, Sharon Hammes-Schiffer
Molecular polaritons are hybrid light-matter states that enable the exploration of potential cavity-modified chemistry. The development of dynamical, first-principles approaches fo…