Related papers: Computing dielectric spectra in molecular dynamics…
We assess the cavity molecular dynamics method for the calculation of vibrational polariton spectra, using liquid water as a specific example. We begin by disputing a recent suggestion that nuclear quantum effects may lead to a broadening…
A robust, simple and fast procedure for the calculation of uncertainties in relative static dielectric permittivity ($\varepsilon_s$) computed via molecular dynamics (MD) is proposed. It arises as a direct application of well founded…
In this work, the uncertainties in the dielectric constants of polar liquids, computed using molecular dynamics (MD) simulations, are compared for two different calculations schemes. Expressions of the uncertainty are derived for the…
Nonlinear spectroscopy provides a unique perspective to understand time-resolved molecular dynamics under vibrational strong coupling (VSC). Herein, equilibrium-nonequilibrium cavity molecular dynamics simulations are performed to compute…
We present the results of an analytical theory and simulations of the field inside a cavity created in a dipolar liquid placed in a uniform external electric field. The analytical theory shows that the limit of continuum electrostatics is…
The fast dynamics of molecular polaritonics is scrutinized theoretically through the implementation of two-dimensional spectroscopy protocols. We derive conceptually simple and computationally efficient formulas to calculate two-dimensional…
We study the dissociation dynamics of a diatomic molecule, modeled as a Morse oscillator, coupled to an optical cavity. In both classical and quantum dynamics simulations, a marked suppression of the dissociation probability is observed for…
We compare two recently developed strategies, implemented in open source software packages, for computing linear optical spectra in condensed phase environments in the presence of nonadiabatic effects. Both approaches rely on computing…
In this work, we present a proof-of-concept investigation of non-equilibrium chemical reaction dynamics at a molecule-electrode interface, driven out of equilibrium by an applied votage bias and mediated by a confined, enhanced vacuum…
Starting from the random phase approximation for the weakly coupled multiband tightly-bounded electron systems, we calculate the dielectric matrix in terms of intraband and interband transitions. The advantages of this representation with…
A multispeckle technique for efficiently measuring correctly ensemble-averaged intensity autocorrelation functions of scattered light from non-ergodic and/or non-stationary systems is described. The method employs a CCD camera as a…
The spectral representation is an effecient tool to explore electrical properties of material mixtures. It separates the contributions of geometrical topology and intrinsic properties of the constituents in the system. The aim of this paper…
Electric field produced inside a solute by a uniformly polarized liquid is strongly affected by dipolar polarization of the liquid at the interface. We show, by numerical simulations, that the electric "cavity" field inside a hydrated…
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…
Line-by-line calculations are becoming the standard procedure for carrying spectral simulations. However, it is important to insure the accuracy of such spectral simulations through the choice of adapted models for the simulation of key…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
We suggest a way to disentangle self- from cross-correlation contributions in the dielectric spectra of glycerol. Recently it was demonstrated for monohydroxy alcohols that a detailed comparison of the dynamic susceptibilities of photon…
In this article, we present a simulation study of the linear and nonlinear spectroscopy of dense atomic vapors. Motivated by recent experiments, we focus on double quantum spectroscopy which directly probes dipole-dipole interactions. By…
We propose a theoretical method to enhance the coherent dipole coupling between two atoms in an optical cavity via parametrically squeezing the cavity mode. In the present scheme, conditions for coherent coupling are derived in detail and…
We develop a cavity-based method which allows to extract thermodynamic properties from position information in hard-sphere/disk systems. So far, there are 'available-volume' and 'free-volume' methods. We add a third one, which we call…