Related papers: Generalized Moment Correction for Long-Ranged Elec…
In this paper we calculate and visualize the dynamics of an ensemble of electrons trapping in an electrostatic wave of slowly increasing amplitude, illustrating that, despite disordering of particles in angle during the trapping transition…
The dipole approximation is employed to describe interactions between atoms and radiation. It essentially consists of neglecting the spatial variation of the external field over the atom. Heuristically, this is justified by arguing that the…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
Long ranged electrostatic interactions are time consuming to calculate in molecular dynamics and Monte-Carlo simulations. We introduce an algorithmic framework for simulating charged particles which modifies the dynamics so as to allow…
Electrostatic forces play many important roles in molecular biology, but are hard to model due to the complicated interactions between biomolecules and the surrounding solvent, a fluid composed of water and dissolved ions. Continuum model…
We introduce a multiscale Monte Carlo algorithm to simulate dense simple fluids. The probability of an update follows a power law distribution in its length scale. The collective motion of clusters of particles requires generalization of…
Neural network-based molecular dynamics (NNMD) simulations incorporating long-range electrostatic interactions have significantly extended the applicability to heterogeneous and ionic systems, enabling effective modeling critical physical…
Electromagnetic waves arise in many area of physics. Solutions are difficult to find in the general case. In this paper, we numerically integrate Maxwell equations in a 3D spherical polar coordinate system. Straightforward finite difference…
Dielectrically confined Coulomb systems are widely employed in molecular dynamics (MD) simulations. Despite extensive efforts in developing efficient and accurate algorithms for these systems, rigorous and accurate error estimates, which…
We propose extensions and improvements of the statistical analysis of distributed multipoles (SADM) algorithm put forth by Chipot et al. in [6] for the derivation of distributed atomic multipoles from the quantum-mechanical electrostatic…
Current Lagrangian (particle-tracking) algorithms used to simulate diffusion-reaction equations must employ a certain number of particles to properly emulate the system dynamics---particularly for imperfectly-mixed systems. The number of…
Most atomistic machine learning (ML) models rely on a locality ansatz, and decompose the energy into a sum of short-ranged, atom-centered contributions. This leads to clear limitations when trying to describe problems that are dominated by…
A recently proposed technique correlating electric fields and particle velocity distributions is applied to single-point time series extracted from linearly unstable, electrostatic numerical simulations. The form of the correlation, which…
We consider the practical feasibility of using the direct, electric dipole-dipole interaction between co-trapped molecular ions for robust quantum logic without the need for static polarizing fields. The use of oscillating dipole moments,…
Permanent electric dipole moments (EDMs) of fundamental particles such as the electron are signatures of parity and time-reversal violation due to physics beyond the standard model. EDM measurements probe new physics at energy scales well…
Computer simulations of model systems are widely used to explore striking phenomena in promising applications spanning from physics, chemistry, biology, to materials science and engineering. The long range electrostatic interactions between…
The electron energy distribution function (EEDF) in low-temperature plasmas exhibits features not fully captured by classical collisional models, particularly across the transition from kinetic to hydrodynamic regimes. This work attributes…
Theories of solvation free energies often involve electrostatic potentials at the position of a solute charge. Simulation calculations that apply cutoffs and periodic boundary conditions based on molecular centers result in center-dependent…
Radiation from magnetic and electric dipole moments is a key subject in theory of electrodynamics. Although people treat the problem thoroughly in the context of frequency domain, the problem is still not well understood in the context of…