Investigating the collective nature of cavity-modified chemical kinetics under vibrational strong coupling
In this paper, we develop quantum dynamical methods capable of treating the dynamics of
chemically reacting systems in an optical cavity in the vibrationally strong-coupling (VSC) …
chemically reacting systems in an optical cavity in the vibrationally strong-coupling (VSC) …
Combining the generalized quantum master equation approach with quasiclassical mapping Hamiltonian methods to simulate the dynamics of electronic coherences
The generalized quantum master equation (GQME) approach provides a powerful general-
purpose framework for simulating the inherently quantum mechanical dynamics of a subset …
purpose framework for simulating the inherently quantum mechanical dynamics of a subset …
Experimental upper bounds for resonance-enhanced entangled two-photon absorption cross section of indocyanine green
Resonant intermediate states have been proposed to increase the efficiency of entangled
two-photon absorption (ETPA). Although resonance-enhanced ETPA (r-ETPA) has been …
two-photon absorption (ETPA). Although resonance-enhanced ETPA (r-ETPA) has been …
Simulating Non-Markovian Dynamics in Multidimensional Electronic Spectroscopy via Quantum Algorithm
Including the effect of the molecular environment in the numerical modeling of time-resolved
electronic spectroscopy remains an important challenge in computational spectroscopy. In …
electronic spectroscopy remains an important challenge in computational spectroscopy. In …
General framework for quantifying dissipation pathways in open quantum systems. I. Theoretical formulation
We present a general and practical theoretical framework to investigate how energy is
dissipated in open quantum system dynamics. This is performed by quantifying the …
dissipated in open quantum system dynamics. This is performed by quantifying the …
General framework for quantifying dissipation pathways in open quantum systems. II. Numerical validation and the role of non-Markovianity
In the previous paper [CW Kim and I. Franco, J. Chem. Phys. 160, 214111-1–214111-13
(2024)], we developed a theory called MQME-D, which allows us to decompose the overall …
(2024)], we developed a theory called MQME-D, which allows us to decompose the overall …
Electronic dynamics created at conical intersections and its dephasing in aqueous solution
A dynamical rearrangement in the electronic structure of a molecule can be driven by
different phenomena, including nuclear motion, electronic coherence or electron correlation …
different phenomena, including nuclear motion, electronic coherence or electron correlation …
Bexcitonics: Quasiparticle approach to open quantum dynamics
We develop a quasiparticle approach to capture the dynamics of open quantum systems
coupled to bosonic thermal baths of arbitrary complexity based on the Hierarchical …
coupled to bosonic thermal baths of arbitrary complexity based on the Hierarchical …
NSF-UKRI Bilateral Workshop: Quantum Information Science in Chemistry
This document summarizes the context and main outcomes of the discussions that took
place during the NSF-UKRI bilateral workshop on Quantum Information Science in …
place during the NSF-UKRI bilateral workshop on Quantum Information Science in …
Nonlinear Spectroscopy via Generalized Quantum Phase Estimation
Response theory has a successful history of connecting experimental observations with
theoretical predictions. Of particular interest is the optical response of matter, from which …
theoretical predictions. Of particular interest is the optical response of matter, from which …