相关论文: Fast calculation of the electrostatic potential in…

The effective potential is a widely used phenomenological tool to investigate phase transitions occurring in the early Universe at finite temperature. In the standard perturbative treatment the potential becomes complex in some region of…

The advantage of particle Lagrangian methods in computational fluid dynamics is that advection is accurately modeled. However, this complicates the calculation of space derivatives. If a mesh is employed, it must be updated at each time…

We calculate interdiffusion coefficients in a two-component, weakly or strongly coupled ion plasma (gas or liquid, composed of two ion species immersed into a neutralizing electron background). We use an effective potential method proposed…

Here we develop a formalism for reversible ionic aggregation kinetics in an example concentrated electrolyte, building on previous equilibrium work of McEldrew and co-workers, and thermoreversible polymers and patchy particle systems. This…

We study property prediction for crystal materials. A crystal structure consists of a minimal unit cell that is repeated infinitely in 3D space. How to accurately represent such repetitive structures in machine learning models remains…

In this work we provide a step by step derivation of an angular--averaged Ewald potential suitable for numerical simulations of disordered Coulomb systems. The potential was first introduced by E.\,Yakub and C.\,Ronchi without a clear…

The iterative Boltzmann inversion is an iterative scheme to determine an effective pair potential for an ensemble of identical particles in thermal equilibrium from the corresponding radial distribution function. Although the method is…

A new method, based on the simulated annealing algorithm and aimed at the inverse problem in the analysis of intergalactic (interstellar) complex spectra of hydrogen and metal lines, is presented. We consider the process of line formation…

By means of a variational approach we find new series representations both for well known mathematical constants, such as $\pi$ and the Catalan constant, and for mathematical functions, such as the Riemann zeta function. The series that we…

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…

The optical manifold method to compute the one-loop effective action in a static space-time is extended from the massless scalar field to the Maxwell field in any Feynman-like covariant gauge. The method is applied to the case of the…

I derive formulas for the electrostatic potential of a charge in or near a membrane modeled as one or more dielectric slabs lying between two semi-infinite dielectrics. One can use these formulas in Monte Carlo codes to compute the…

In this paper, we propose, analyze and demonstrate a dynamic momentum method to accelerate power and inverse power iterations with minimal computational overhead. The method can be applied to real diagonalizable matrices, is provably…

The use of electrostatic ion beam traps require to set many potentials on the electrodes (ten in our case), making the tuning much more difficult than with quadrupole traps. In order to obtain the best trapping conditions, an analytical…

We propose a finite element method for the numerical simulation of electroconvection of thin liquid crystals. The liquid is located in between two concentric circular electrodes which are either assumed to be of infinite height or slim.…

The evaluation of electrostatic energy for a set of point charges in a periodic lattice is a computationally expensive part of molecular dynamics simulations (and other applications) because of the long-range nature of the Coulomb…

This work presents a fast and scalable approach for predicting surface stability and equilibrium crystal morphology in ionic materials using electrostatic analysis. The method constructs stoichiometric slab terminations and evaluates their…

We present a spectrally accurate method for the rapid evaluation of free-space Stokes potentials, i.e. sums involving a large number of free space Green's functions. We consider sums involving stokeslets, stresslets and rotlets that appear…

The fast Ewald methods are widely used to compute the point-charge electrostatic interactions in molecular simulations. The key step that introduces errors in the computation is the particle-mesh interpolation. In this work, the optimal…

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…