Related papers: Collective dynamics Using Truncated Equations (CUT…
Molecular polaritons arise when the collective coupling between an ensemble of $N$ molecules and an optical mode exceeds individual photon and molecular linewidths. The complexity of their description stems from their multiscale nature,…
We present a powerful formalism, disordered collective dynamics using truncated equations (d-CUT-E), to simulate the ultrafast quantum dynamics of molecular polaritons in the collective strong coupling regime, where a disordered ensemble of…
Collective light-matter interactions have been used to control chemistry and energy transfer, yet accessible approaches that combine ab initio methodology with large many-body quantum optical systems are missing due to the fast increase in…
Molecular exciton polaritons are hybrid states resulting from the strong coupling of molecular electronic excitations with an optical cavity mode, presenting a promising approach for controlling photophysical and photochemical properties in…
An accurate description of nonadiabatic dynamics of molecular species on metallic surfaces poses a serious computational challenge associated with a multitude of closely-spaced electronic states. We propose a mixed quantum-classical scheme…
Despite recent numerical evidence, one of the fundamental theoretical mysteries of polaritonic chemistry is how and if collective strong coupling can induce local changes of the electronic structure to modify chemical properties. Here we…
Coulomb interactions are present in a wide variety of all-atom force fields. Spherical truncations of these interactions permit fast simulations but are problematic due to their incorrect thermodynamics. Herein we demonstrate that simple…
In applications of mechanics, including quantum mechanics, we often consider complex systems, where complete solutions of the underlying "fundamental" equations is both impractical and unnecessary to describe appropriate observations…
A model designed to mimic the implications of the collective optical response of molecular ensembles in optical cavities on molecular vibronic dynamics is investigated. Strong molecule-radiation field coupling is often reached when a large…
Strong light-matter coupling provides a versatile and novel means to manipulate chemical processes. Here we develop a theoretical framework to investigate the spectroscopy and dynamics of a molecular ensemble embedded in an optical cavity…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
Molecular dynamics simulation is now a widespread approach for understanding complex systems on the atomistic scale. It finds applications from physics and chemistry to engineering, life and medical science. In the last decade, the approach…
The concept of modifying molecular dynamics in strongly coupled exciton-polariton systems is an emerging topic in photonics due to its potential to produce customized chemical systems with tailored photophysical properties. However, before…
Confined electromagnetic modes strongly couple to collective excitations in ensembles of quantum emitters, producing light-matter hybrid states known as polaritons. Under such conditions, the discrete multilevel spectrum of molecular…
Simulating the dynamics of complex quantum systems is a central application of quantum devices. Here, we propose leveraging the power of measurements to simulate short-time quantum dynamics of physically prepared quantum states in classical…
The observation that materials can change their properties when placed inside or near an optical resonator, has sparked a fervid interest in understanding the effects of strong light-matter coupling on molecular dynamics, and several…
It has been experimentally demonstrated that molecular-vibration polaritons formed by strong coupling of a molecular vibration to an infrared cavity mode can significantly modify the physical properties and chemical reactivity of various…
In a recent paper (J. Chem. Theory. Comput., 2017, 13, 180-190) we proposed the Truncated Conjugate Gradient (TCG) approach to compute the polarization energy and forces in polarizable molecular simulations. The method consists in…
In complex systems with many degrees of freedom such as peptides and proteins there exist a huge number of local-minimum-energy states. Conventional simulations in the canonical ensemble are of little use, because they tend to get trapped…
An efficient simulation framework is proposed to model collective emission in disordered ensembles of quantum emitters. Using a cumulant expansion approach, the computational complexity scales polynomially as opposed to exponentially with…