203 citations · 1.7k across the 77 of their papers we have counts for
77 papers
Instability of the spin liquid with a large spinon Fermi surface in the Heisenberg-ring exchange model on the triangular lattice
Jianhua Yang, Tao Li
It is widely believed that the spin liquid with a large spinon Fermi surface(SFS state) can be realized in the spin- model on the triangular latti…
First-Principles Approach for Coupled Quantum Dynamics of Electrons and Protons in Heterogeneous Systems
Jianhang Xu, Ruiyi Zhou, Tao E. Li +3
The coupled quantum dynamics of electrons and protons is ubiquitous in many dynamical processes involving light-matter interaction, such as solar energy conversion in chemical syst…
Electronic Born-Oppenheimer Approximation in Nuclear-Electronic Orbital Dynamics
Tao E. Li, Sharon Hammes-Schiffer
Within the nuclear-electronic orbital (NEO) framework, the real-time NEO time-dependent density functional theory (RT-NEO-TDDFT) approach enables the simulation of coupled electron…
QM/MM Modeling of Vibrational Polariton Induced Energy Transfer and Chemical Dynamics
Tao E. Li, Sharon Hammes-Schiffer
Vibrational strong coupling (VSC) provides a novel means to modify chemical reactions and energy transfer pathways. To efficiently model chemical dynamics under VSC in the collecti…
Semiclassical Real-Time Nuclear-Electronic Orbital Dynamics for Molecular Polaritons: Unified Theory of Electronic and Vibrational Strong Couplings
Tao E. Li, Zhen Tao, Sharon Hammes-Schiffer
Molecular polaritons have become an emerging platform for remotely controlling molecular properties through strong light-matter interactions. Herein, a semiclassical approach is de…
Quantum Simulations of Vibrational Strong Coupling via Path Integrals
Tao E. Li, Abraham Nitzan, Sharon Hammes-Schiffer +1
A quantum simulation of vibrational strong coupling (VSC) in the collective regime via thermostatted ring-polymer molecular dynamics (TRPMD) is reported. For a collection of liquid…