66 citations · 85 across the 14 of their papers we have counts for
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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…