Zobrazeno 1 - 10
of 117
pro vyhledávání: '"Li, Tao E."'
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) for extended periodic systems. In addition to a quantum dynamical treatm
Externí odkaz:
http://arxiv.org/abs/2407.18842
Autor:
Litman, Yair, Kapil, Venkat, Feldman, Yotam M. Y., Tisi, Davide, Begušić, Tomislav, Fidanyan, Karen, Fraux, Guillaume, Higer, Jacob, Kellner, Matthias, Li, Tao E., Pós, Eszter S., Stocco, Elia, Trenins, George, Hirshberg, Barak, Rossi, Mariana, Ceriotti, Michele
Atomic-scale simulations have progressed tremendously over the past decade, largely due to the availability of machine-learning interatomic potentials. These potentials combine the accuracy of electronic structure calculations with the ability to rea
Externí odkaz:
http://arxiv.org/abs/2405.15224
Autor:
Li, Tao E.
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 relations of vibrational polaritons are studied when the molecular densi
Externí odkaz:
http://arxiv.org/abs/2403.12411
Autor:
Li, Tao E.
Developing theoretical frameworks for vibrational strong coupling (VSC) beyond the single-mode approximation is crucial for a comprehensive understanding of experiments with planar Fabry-P\'erot cavities. Herein, a generalized cavity molecular dynami
Externí odkaz:
http://arxiv.org/abs/2403.12282
Autor:
Li, Tao E.
A remote energy transfer pathway from electronic to vibrational degrees of freedom is identified inside an infrared optical cavity under vibrational strong coupling conditions. This mechanism relies on the dynamical Casimir effect, whereby real infra
Externí odkaz:
http://arxiv.org/abs/2402.04246
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 systems and photosynthesis. A first-principles description of such nuclear
Externí odkaz:
http://arxiv.org/abs/2307.15598
Autor:
Li, Tao E., Hammes-Schiffer, Sharon
Publikováno v:
J. Chem. Phys. 158, 114118 (2023)
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 electronic-nuclear dynamics. In this approach, the electrons and quantum nucle
Externí odkaz:
http://arxiv.org/abs/2301.04076
Autor:
Li, Tao E., Hammes-Schiffer, Sharon
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 collective regime, herein a hybrid quantum mechanical/molecular mechanical (QM
Externí odkaz:
http://arxiv.org/abs/2212.02322
Molecular polaritons have become an emerging platform for remotely controlling molecular properties through strong light-matter interactions. Herein, a semiclassical approach is developed for describing molecular polaritons by self-consistently propa
Externí odkaz:
http://arxiv.org/abs/2203.04952
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-phase water molecules resonantly coupled to a single lossless cavity
Externí odkaz:
http://arxiv.org/abs/2203.03001