Related papers: Rethinking Electrostatic Solvers in Particle Simul…
We describe a method to calculate the electrical force acting on a sphere in a suspension of dielectric spheres in a host with a different dielectric constant, under the assumption that a spatially uniform electric field is applied. The…
The evaluation of Coulomb forces is a difficult task. The summations that are involved converge only conditionally and care has to be taken in selecting the appropriate procedure to define the limits. The Ewald method is a standard method…
Constant-potential molecular dynamics (MD) simulations are indispensable for understanding the capacitance, structure, and dynamics of electrical double layers (EDLs) at the atomistic level. However, the classical constant-potential method,…
We propose an enhanced approach to the extrapolation of mean potential forces acting on atoms of solute macromolecules due to their interactions with solvent atoms in complex biochemical liquids. It improves and extends previous…
Atomic Force Microscopy (AFM) methods utilizing resonant mechanical vibrations of cantilevers in contact with a sample surface have shown sensitivities as high as few picometers for detecting surface displacements. Such a high sensitivity…
We present two methods for solving the electrostatics of point charges and multipoles on the surface of a sphere, \textit{i.e.} in the space $\mathcal{S}_{2}$, with applications to numerical simulations of two-dimensional polar fluids. In…
We develop a general-purpose formulation, based on two-dimensional spectral integrals, for computing electromagnetic fields produced by arbitrarily-oriented dipoles in planar-stratified environments, where each layer may exhibit arbitrary…
In the molecular dynamics calculations for the free energy of ions and ionic molecules, we often encounter wet charged molecular systems where electrical neutrality condition is broken. This causes a problem in the evaluation of…
In this paper we present a model based on dynamics of the electrons in the plasma using a simplified Boltzmann equation coupled with a Poisson equation. The motivation arose to simulate active plasma resonance spectroscopy which is used for…
This paper is devoted to numerical simulation of a charged particle beam submitted to a strong oscillating electric field. For that, we consider a two-scale numerical approach as follows: we first recall the two-scale model which is…
Describing long-ranged electrostatics using short-ranged pair potentials is appealing since the computational complexity scales linearly with the number of particles. The foundation of this approach is to mimic the long-ranged medium…
Pressure Poisson equation (PPE) reformulations of the incompressible Navier-Stokes equations (NSE) replace the incompressibility constraint by a Poisson equation for the pressure and a suitable choice of boundary conditions. This yields a…
To accurately model the electron density and polarization, a polarizable multipole (PM) model using the AMOEBA force field has been introduced \cite{Ren:2003, Shi:2013} recently. In the AMOEBA force field, the traditional point atomic…
Nonlinear non-Gaussian state-space models are ubiquitous in statistics, econometrics, information engineering and signal processing. Particle methods, also known as Sequential Monte Carlo (SMC) methods, provide reliable numerical…
Abridged. Kinetic plasma simulations are nowadays commonly used to study a wealth of non-linear behaviours and properties in laboratory and space plasmas. In particular, in high-energy physics and astrophysics, the plasma usually evolves in…
We calculate the electrostatic potential of a periodic lattice of arbitrary extended charges by using the Cartesian multipole formalism. This method allows the separation of the long-range potential from the contact potential (potential on…
Permanent electric dipole moments (EDMs) violate parity and time reversal symmetry. Within the Standard Model (SM) they are many orders of magnitude below present experimental sensitivity. Many extensions of the SM predict much larger EDMs,…
We present the results of our quantum annealing computations of the permanent electric dipole moments of several molecules. By applying an electric field as a perturbation and measuring the corresponding energy responses, the molecular…
Common time-explicit numerical methods for kinetic simulations of plasmas in the low-collisions limit fall into two classes of algorithms: momentum conserving and energy conserving. Each has certain drawbacks. The PIC algorithm does not…
Numerical simulations for engineering applications solve partial differential equations (PDE) to model various physical processes. Traditional PDE solvers are very accurate but computationally costly. On the other hand, Machine Learning…