相关论文: Ewald summation for ion-dipole mixture under diele…

We propose a new method to sum up electrostatic interactions in 2D slab geometries. It consists of a combination of two recently proposed methods, the 3D Ewald variant of Yeh and Berkowitz, J. Chem. Phys. 111 (1999) 3155, and the purely 2D…

We have developed a multiple image method to compute the interparticle force for a polydisperse electrorheological (ER) fluid. We apply the formalism to a pair of dielectric spheres of different dielectric constants and calculate the force…

We present an efficient approach for simulating Coulomb systems confined by planar polarizable surfaces. The method is based on the solution of Poisson equation using periodic Green functions. It is shown that the electrostatic energy…

Recent experimental advances in nanofluidics have allowed to explore ion transport across molecular-scale pores, in particular for iontronic applications. Two dimensional nanochannels -- in which a single molecular layer of electrolyte is…

Spherical confinement in 3D harmonic, quartic and other higher oscillators of even order is studied. The generalized pseudospectral method is employed for accurate solution of relevant Schr\"odinger equation in an \emph{optimum,…

A crucial aspect in the simulation of electrochemical interfaces consists in treating the distribution of electronic charge of electrode materials that are put in contact with an electrolyte solution. Recently, it has been shown how a…

Exposure correction is one of the fundamental tasks in image processing and computational photography. While various methods have been proposed, they either fail to produce visually pleasing results, or only work well for limited types of…

Using the specific model of a bilayer of classical charged particles (bilayer Wigner crystal), we compare the predictions for energies and pair distribution functions obtained by Monte Carlo simulations using three different methods…

In the first two papers in this series, we developed new shifted potential (SP), gradient shifted force (GSF), and Taylor shifted force (TSF) real-space methods for multipole interactions in condensed phase simulations. Here, we discuss the…

In a previous paper a method was developed to subtract the interactions due to periodically replicated charges (or other long-range entities) in one spatial dimension. The method constitutes a generalized "electrostatic layer correction"…

To evaluate electrostatics interactions, Molecular dynamics (MD) simulations rely on Particle Mesh Ewald (PME), an O(Nlog(N)) algorithm that uses Fast Fourier Transforms (FFTs) or, alternatively, on O(N) Fast Multipole Methods (FMM)…

We simulate a molecular Bose-Einstein condensate in the strongly dipolar regime, observing the existence of self-bound droplets, as well as their splitting into multiple droplets by confinement-induced frustration. Our quantum Monte Carlo…

Computational codes based on the Diffusion Monte Carlo method can be used to determine the quantum state of two-electron systems confined by external potentials of various nature and geometry. In this work, we show how the application of…

Electron energy-loss spectroscopy (EELS) and cathodoluminescence (CL) are widely used experimental techniques for characterization of nanoparticles. The discrete dipole approximation (DDA) is a numerically exact method for simulating…

An efficient real space method is derived for the evaluation of the Madelung's potential of ionic crystals. The proposed method is an extension of the Evjen's method. It takes advantage of a general analysis for the potential convergence in…

This paper focuses on the three-dimensional simulation of the photoionization in streamer discharges, and provides a general framework to efficiently and accurately calculate the photoionization model using the integral form. The simulation…

The existence and nature of a new mode of electronic collective excitations (quadrupole plasmons) in confined one-dimensional electronic systems have been predicted by an eigen-equation method. The eigen-equation based on the time-dependent…

We simulate the dynamics, including laser cooling, of 3D ion crystals confined in a Penning trap using a newly developed molecular dynamics-like code. The numerical integration of the ions' equations of motion is accelerated using the fast…

We introduce a method for high-quality 3D reconstruction from multi-view images. Our method uses a new point-based representation, the regularized dipole sum, which generalizes the winding number to allow for interpolation of per-point…

We propose a scheme to realize two-parameter estimation via a Bose-Einstein condensates confined in a symmetric triple-well potential. The three-mode NOON state is prepared adiabatically as the initial state. The two parameters to be…