Related papers: Computing dielectric spectra in molecular dynamics…
A great deal of effort has been recently devoted to the study of dielectric relaxation processes in ferroelectric nematic liquid crystals, yet their interpretation remains unclear. In this work, we present the results of broadband…
Molecular rotation spectra, generated by the coupling of the molecular electric-dipole moments to an external time-dependent electric field, are discussed in a few particular conditions which can be of some experimental interest. First, the…
The calculation of the solvation properties of a single water molecule in liquid water is carried out in two ways. In the first, the water molecule is placed in a cavity and the solvent is treated as a dielectric continuum. This model is…
In this letter, we analyze the dipole-dipole correlations obtained from the molecular dynamics simulations for strongly- and weakly-polar model liquids. As a result, we found that cross-correlations contribution to the systems total dipole…
We develop a fully quantum mechanical methodology to describe the static properties and the dynamics of a single anharmonic vibrational mode interacting with a quantized infrared cavity field in the strong and ultrastrong coupling regimes.…
In this work we developed a method for simulating polar species in the dissipative particle dynamics (DPD) method. The main idea behind the method is to treat each bead as a dumb-bell, i.e. two sub-beads (the sub-beads can bear charges)…
We develop a microscopic calculation scheme for the excitation spectrum of a single-electron atom localized near a dielectric nanostructure. The atom originally has an arbitrary degenerate structure of its Zeeman sublevels on its closed…
In the framework of a mesoscopical model for dielectric media we provide an analytical description for the electromagnetic field confined in a cylindrical cavity containing a finite dielectric sample. This system is apted to simulate the…
The coupling of matter to the quantized electromagnetic field of a plasmonic or optical cavity can be harnessed to modify and control chemical and physical properties of molecules. In optical cavities, a term known as the dipole self-energy…
The dielectric behavior of a linear cluster of two or more living cells connected by tight junctions is analyzed using a spectral method. The polarizability of this system is obtained as an expansion over the eigenmodes of the linear…
We present a general and efficient approach to compute phase-resolved multidimensional spectra of anharmonic molecular polaritons, based on a semiclassical evolution of the molecular Hamiltonian and cavity field in the large-$\mathcal{N}$…
A quantum dipole interacting with an optical cavity is one of the key models in cavity quantum electrodynamics (cavity-QED). To treat this system theoretically, the typical approach is to truncate the dipole to two levels. However, it has…
The dielectric permittivity of liquid water is a fundamental property that underlies its distinctive behaviors in numerious physical, biological, and chemical processes. Within a machine learning framework, we present a unified approach to…
Vibrational polaritons are formed by strong coupling of molecular vibrations and photon modes in an optical cavity. Experiments have demonstrated that vibrational strong coupling can change molecular properties and even affect chemical…
The transmission spectrum of two dipole-dipole coupled atoms interacting with a single-mode optical cavity in strong coupling regime is investigated theoretically for the lower and higher excitation cases, respectively. The dressed states…
The recently discovered ferroelectric nematic liquid crystals have been reported to exhibit very large dielectric permittivity values. Here, we report a systematic investigation of the dielectric behavior of a prototypical ferroelectric…
We describe a new approach based on semiclassical molecular dynamics that allows to simulate infrared absorption or emission spectra of molecular systems with inclusion of anharmonic intensities. This is achieved from semiclassical power…
Recent experiments have observed that the chemical and photophysical properties of molecules can be modified inside an optical Fabry-Perot microcavity under collective vibrational strong coupling (VSC) conditions, and such modification is…
The local field correction to the spontanous dacay rate of an impurity source atom imbedded in a disordered dielectric is calculated to second order in the dielectric density. The result is found to differ from predictions associated with…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…