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For Paley-Wiener functions on weighted combinatorial finite or infinite graphs we develop a weighted sampling theory in which samples are defined as inner products with weight functions (measuring devices). Three reconstruction methods are…
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…
The quasi-neutral hybrid model with kinetic ions and fluid electrons is a promising approach for bridging the inherent multi-scale nature of many problems in space and laboratory plasmas. Here, a novel, implicit, particle-in-cell based…
The in-plane dielectric constant of nanoconfined water has attracted growing interest over the last years. Nevertheless, this magnitude is not well-defined at the nanoscale due to its dependence on the arbitrary choice of water width. We…
We use discontinuous molecular dynamics and grand-canonical transition-matrix Monte Carlo simulations to explore how confinement between parallel hard walls modifies the relationships between packing fraction, self-diffusivity, partial…
Using non-equilibrium molecular dynamics simulations, it has been recently demonstrated that water molecules align in response to an imposed temperature gradient, resulting in an effective electric field. Here, we investigate how thermally…
The screened electron-electron interaction in a multi-band electron system is calculated within the random phase approximation and in the tight-binding representation. The obtained dielectric matrix contains, beside the usual site-site…
We develop a random batch Ewald (RBE) method for molecular dynamics simulations of particle systems with long-range Coulomb interactions, which achieves an $O(N)$ complexity in each step of simulating the $N$-body systems. The RBE method is…
The results of a theoretical investigation on the stopping power of ions moving in a disordered two-dimensional degenerate electron gas are presented. The stopping power for an ion is calculated employing linear response theory using the…
We propose an algorithm for the fusion of partial images collected from the visual and infrared cameras such that the visual and infrared images are the real and imaginary parts of a complex function. The proposed image fusion algorithm of…
The smooth particle mesh Ewald (SPME) method is the standard method for computing the electrostatic interactions in the molecular simulations. In this work, the multiple staggered mesh Ewald (MSME) method is proposed to boost the accuracy…
Boundary integral methods are highly suited for problems with complicated geometries, but require special quadrature methods to accurately compute the singular and nearly singular layer potentials that appear in them. This paper presents a…
We present a thermal velocity sampling method for calculating Doppler-broadened atomic spectra, which more efficiently reaches a smooth limit than regular velocity weighted sampling. The method uses equal-population sampling of the 1-D…
Massively-parallel molecular dynamics simulation is applied to systems containing electrolytes, vapour-liquid interfaces, and biomolecules in contact with water-oil interfaces. Novel molecular models of alkali halide salts are presented and…
Treating water as a linearly responding dielectric continuum on molecular length scales allows very simple estimates of solvation structure and thermodynamics for charged and polar solutes. While this approach can successfully account for…
We present a general theoretical framework to capture light-matter interactions beyond the electric-dipole approximation (EDA), applicable to extended nano- and microscale materials interacting with spatially structured electric fields…
Tasker type III polar terminations of ionic crystals carry a net surface charge as well as a dipole moment and are fundamentally unstable. In contact with electrolytes, such polar surfaces can be stabilized by adsorption of counter ions…
Whereas the majority of ions in the bulk of a solvent-free ionic liquid is bound into clusters, this is expected to change in the electrical double layer (EDL), in which the resulting electric field 'prefers' to interact with electrical…
An efficient electro-optical modulation has been demonstrated here by using an edge plasmon mode specific for the hybrid plasmonic waveguide. Our approach addresses a major obstacle of the integrated microwave photonics caused by the…
We present three schemes to go beyond the electric-dipole approximation in X-ray absorption spectroscopy calculations within a four-component relativistic framework. The first is based on the full semi-classical light-matter interaction…