Related papers: Computing dielectric spectra in molecular dynamics…
A novel dielectric scheme is proposed for strongly coupled electron liquids that handles quantum mechanical effects beyond the random phase approximation level and treats electronic correlations within the integral equation theory of…
What can we say about the spectra of a collection of microscopic variables when only their coarse-grained sums are experimentally accessible? In this paper, using the tools and methodology from the study of quantum nonlocality, we develop a…
A non-contact scanning-probe-microscopy method was used to probe local near-surface dielectric susceptibility and dielectric relaxation in poly-vinyl-acetate (PVAc) near the glass transition. Dielectric spectra were measured from 10-4 Hz to…
Ab initio calculation of dielectric response with high-accuracy electronic structure methods is a long-standing problem, for which mean-field approaches are widely used and electron correlations are mostly treated via approximated…
In a 2D rectangular microwave cavity dressed with one point-like scatterer, a semiclassical approach is used to analyze the spectrum in terms of periodic orbits and diffractive orbits. We show, both numerically and experimentally, how the…
The dynamics of physical systems that require high-dimensional representation can often be captured in a few meaningful degrees of freedom called collective variables (CVs). However, identifying CVs is challenging and constitutes a…
Multiexponential modeling of relaxation or diffusion MR signal decays is a popular approach for estimating and spatially mapping different microstructural tissue compartments. While this approach can be quite powerful, it is also limited by…
We study a generic cavity-QED system where a set of (artificial) two-level dipoles is coupled to the electric field of a single-mode LC resonator. This setup is used to derive a minimal quantum mechanical model for cavity QED, which…
Time-resolved photoemission spectroscopy provides a unique and direct way to explore the real-time nonequilibrium dynamics of electrons and holes. The formal theory of the spectral function evolution requires inclusion of electronic…
We develop a quantum optical formalism to treat a two-dimensional array of atoms placed in an optical cavity. Importantly, and in contrast to typical treatments, we account for cooperative dipole-dipole effects mediated by the interaction…
Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for…
We introduce a hybrid classical-quantum algorithm to compute dynamical correlation functions and excitation spectra in many-body quantum systems, with a focus on molecular systems. The method combines classical preparation of a perturbed…
Standard cavity cooling of atoms or dielectric particles is based on the action of dispersive optical forces in high-finesse cavities. We investigate here a complementary regime characterized by large cavity losses, resembling the standard…
In this paper, a review on dielectric mixtures and the importance of the numerical simulations of dielectric mixtures are presented. It stresses on the interfacial polarization observed in mixtures. It is shown that this polarization can…
Vibrational strong coupling (VSC) provides a novel means to modify chemical reactions and energy transfer pathways. To efficiently model chemical dynamics under VSC in the collective regime, herein a hybrid quantum mechanical/molecular…
Diffusion-based samplers learn to sample complex, high-dimensional distributions using energies or log densities alone, without training data. Yet, they remain impractical for molecular sampling because they are often slower than molecular…
Mixed-quantum-classical molecular dynamics simulation implies an effective measurement on the electronic states owing to continuously tracking the atomic forces.Based on this insight, we propose a quantum trajectory mean-field approach for…
We investigate optical nonlinear interactions in a dynamic environment by studying generation of photons in spontaneous parametric down conversion inside a nonlinear cavity where the optical path length is periodically modulated in time. We…
A variety of electrostatic phenomena, including the structure of electric double layers and the aggregation of charged colloids and proteins, are affected by nonuniform electric permittivity. These effects are frequently ignored in…
The dielectric response of nano-confined fluids is crucial across technologies and biological systems, yet its calculation and interpretation from molecular simulations are often muddled by unclear boundary conditions. We re-derive the…