相关论文: Molecular polariton dynamics in realistic cavities
Polariton chemistry has been hailed as a potential new route to direct molecular processes with electromagnetic fields. To make further strides, it is essential for the community to clarify which unusual polaritonic phenomena are true…
A theoretical framework is presented for the computation of rovibrational polaritonic states of a molecule in a lossless infrared (IR) microcavity. In the proposed approach the quantum treatment of the rotational and vibrational motion of…
An efficient parallelization approach to simulate optical properties of ensembles of quantum emitters in realistic electromagnetic environments is considered. It relies on balancing computing load of utilized processors and is built into…
Molecular polaritons are the optical excitations which emerge when molecular transitions interact strongly with confined electromagnetic fields. Increasing interest in the hybrid molecular-photonic materials that host these excitations…
We present a new methodology to analyze complicated multi-physics simulations by introducing a fictitious parameter. Using the method, we study quantum mechanical aspects of an organic molecule in water. The simulation is variationally…
Polaritons have gained significant attention for the tantalizing possibility of modifying chemical properties and dynamics by coupling molecules to resonant cavity modes to create hybrid light-matter quantum states. Herein, we implement the…
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…
The first exact quantum simulation of a real molecular system (HD$^+$) under strong ro-vibrational coupling to a quantized optical cavity mode in thermal equilibrium is presented. Theoretical challenges in describing strongly coupled…
Phase transitions, where observable properties of a many-body system change discontinuously, can occur in both open and closed systems. Ultracold atoms have provided an exemplary model system to demonstrate the physics of closed-system…
Strong light-matter interactions in both the single-emitter and collective strong coupling regimes attract significant attention due to emerging quantum and nonlinear optics applications, as well as opportunities for modifying…
A suitable correction of the Maxwell model brings to an enlargement of the space of solutions, allowing for the existence of solitons in vacuum. We review the basic achievements of the theory and discuss some approximation results based on…
We extend the Worldline Monte Carlo approach to computationally simulating the Feynman path integral of non-relativistic multi-particle quantum-mechanical systems. We show how to generate an arbitrary number of worldlines distributed…
Development of quantum engineering put forward new theoretical problems. Behavior of a single mesoscopic cell (device) we may usually describe by equations of quantum mechanics. However if experimentators gather hundreds of thousands of…
In the research of condensed matter, atomistic dynamic simulations play a crucial role, particularly in revealing dynamic processes, phase transitions and thermodynamic statistics macroscopic physical properties in systems such as solids…
In molecular simulations, neural network force fields aim at achieving \emph{ab initio} accuracy with reduced computational cost. This work introduces enhancements to the Deep Potential network architecture, integrating a message-passing…
Molecular polaritons arise when molecules interact so strongly with light that they become entangled with each other. This light-matter hybridization alters the chemical and physical properties of the molecular system and allows chemical…
In this paper we study the realization of lattice models in mixtures of atomic and dipolar molecular quantum gases. We consider a situation where polar molecules form a self-assembled dipolar lattice, in which atoms or molecules of a second…
Exciton transport can be enhanced in the strong coupling regime where excitons hybridise with confined light modes to form polaritons. Because polaritons have group velocity, their propagation should be ballistic and long-ranged. However,…
Recent experiments and theory demonstrate that the the ground state properties and chemical reactivity of molecules can be modified inside an optical cavity. The vibrational strong or ultrastrong coupling results in the formation of…
The increasing need to simulate the dynamics of photoexcited molecular and nanosystems in the sub-picosecond regime demands new efficient tools able to describe the quantum nature of matter at a low computational cost. By combining the…