66 citations · 85 across the 14 of their papers we have counts for
14 papers
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 appr…
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…
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…
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…
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…
Magnetic Interactions between Nanoscale Domains in Correlated Liquids
Mohammadhasan Dinpajooh, Giovanna Ricchiuti, Andrew J. Ritchhart +6
The formation of nanoscale domains (NDs) in correlated liquids and the emerging collective magnetic properties have been suggested as key mechanisms governing ion transport under e…
Selective Excitation of IR-Inactive Modes via Vibrational Polaritons: Insights from Atomistic Simulations
Xinwei Ji, Tao E. Li
Vibrational polaritons, hybrid light-matter states formed between molecular vibrations and infrared (IR) cavity modes, provide a novel approach for modifying chemical reaction path…
Polariton-induced Purcell effects via a reduced semiclassical electrodynamics approach
Andres Felipe Bocanegra Vargas, Tao E. Li
Recent experiments have demonstrated that polariton formation provides a novel strategy for modifying local molecular processes when a large ensemble of molecules is confined withi…
Lagrangian Formulation of Nuclear-Electronic Orbital Ehrenfest Dynamics with Real-time TDDFT for Extended Periodic Systems
Jianhang Xu, Ruiyi Zhou, Tao E. Li +2
We present a Lagrangian-based implementation of Ehrenfest dynamics with nuclear-electronic orbital (NEO) theory and real-time time-dependent density functional theory (RT-TDDFT) fo…
i-PI 3.0: a flexible and efficient framework for advanced atomistic simulations
Yair Litman, Venkat Kapil, Yotam M. Y. Feldman +13
Atomic-scale simulations have progressed tremendously over the past decade, largely due to the availability of machine-learning interatomic potentials. These potentials combine the…
Theory of Supervibronic Transitions via Casimir Polaritons
Tao E. Li
A remote energy transfer pathway from electronic to vibrational degrees of freedom is identified inside an infrared optical cavity under vibrational strong coupling conditions. Thi…
Vibrational Polaritons with Broken In-Plane Translational Symmetry
Tao E. Li
Vibrational polaritons form in a planar Fabry-Perot microcavity when a vibrational mode of a layer of molecules is near resonant with an infrared cavity mode. Herein, dispersion re…
Mesoscale Molecular Simulations of Fabry-Pérot Vibrational Strong Coupling
Tao E. Li
Developing theoretical frameworks for vibrational strong coupling (VSC) beyond the single-mode approximation is crucial for a comprehensive understanding of experiments with planar…