Recent experiments suggest that ground state chemical reactivity can be modified when
placing molecular systems inside infrared cavities where molecular vibrations are strongly …

An open quantum system refers to a system that is further coupled to a bath system
consisting of surrounding radiation fields, atoms, molecules, or proteins. The bath system is …

Recent experiments demonstrate polaritons under the vibrational strong coupling (VSC)
regime can modify chemical reactivity. Here, we present a complete theory of VSC-modified …

We applied a variety of mixed quantum-classical (MQC) approaches to simulate the VSC-
influenced reaction rate constant. All of these MQC simulations treat the key vibrational …

We present numerically exact quantum dynamics simulations using the hierarchical
equation of motion approach to investigate the resonance enhancement of chemical …

We theoretically demonstrate that the chemical reaction rate constant can be significantly
suppressed by coupling molecular vibrations with an optical cavity, exhibiting both the …

Conspectus Quantum effects are critical to understanding many chemical dynamical
processes in condensed phases, where interactions between molecules and their …

We develop new methods to efficiently propagate the hierarchical equations of motion
(HEOM) by using the Tucker and hierarchical Tucker (HT) tensors to represent the reduced …

We show that a single change in the derivation of the linearized semiclassical-initial value
representation (LSC-IVR or “classical Wigner approximation”) results in a classical dynamics …

The hierarchical equations of motion (HEOMs) have developed into an important tool in
simulating quantum dynamics in condensed phases. Yet, it has recently been found that the …