Related papers: The ENUF Method -- Ewald Summation based on Non-Un…
A new computational method is presented for study suspensions of charged soft particles undergoing fluctuating hydrodynamic and electrostatic interactions. The proposed model is appropriate for polymers, proteins and porous particles…
Quasi-2D Coulomb systems are of fundamental importance and have attracted much attention in many areas nowadays. Their reduced symmetry gives rise to interesting collective behaviors, but also brings great challenges for particle-based…
In this paper we study a general theoretical framework which allows to approximate the real space Ewald sum by means of effective force shifted screened potentials, together with a self term. Using this strategy it is possible to generalize…
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"…
In this paper, we present a study on how to develop an efficient multiscale simulation strategy for the dynamics of chemically active systems on low-dimensional supports. Such reactions are encountered in a wide variety of situations,…
A modified 3D-Ewald summation is presented for accurately simulating the ion-dipole mixture under dielectric confinement. The method is based on the combination of image charges and image dipoles with the conventional Ewald summation and…
In fractured natural formations, the equations governing fluid flow and geomechanics are strongly coupled. Hydrodynamical properties depend on the mechanical configuration, and they are therefore difficult to accurately resolve using…
Numerical modeling and simulation of two-phase flow in porous media is challenging due to the uncertainties in key parameters, such as permeability. To address these challenges, we propose a computational framework by utilizing the novel…
To address the computational challenges of ab initio molecular dynamics and the accuracy limitations of empirical force fields, the introduction of machine learning force fields has proven effective in various systems including metals and…
The Ewald3D sum with the tinfoil boundary condition (e3dtf) evaluates the electrostatic energy of a finite unit cell inside an infinitely periodic supercell. Although it has been used as a {\it de facto} standard treatment of electrostatics…
We propose a new type of the Ensemble Kalman Filter (EnKF), which uses the Fast Fourier Transform (FFT) for covariance estimation from a very small ensemble with automatic tapering, and for a fast computation of the analysis ensemble by…
The three most common methods, Ewald, fast multipole (FMM) and the particle-particle particle-mesh (PPPM), used to compute the interactions in many body Coulombic systems are compared for single and multi-processor machines. The Ewald…
Ewald summation is an efficient method for computing the periodic sums that appear when considering the Green's functions of Stokes flow together with periodic boundary conditions. We show how Ewald summation, and accompanying truncation…
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…
Crystallization, a fundamental phase transition process governing material formation in natural and industrial contexts, involves the spontaneous emergence of long-range structural order from disordered phases. This long-range periodicity…
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…
Quantum embedding schemes have the potential to significantly reduce the computational cost of first principles calculations, whilst maintaining accuracy, particularly for calculations of electronic excitations in complex systems. In this…
Electrochemical interfaces are of fundamental importance in electrocatalysis, batteries, and metal corrosion. Finite-field methods are one of most reliable approaches for modeling electrochemical interfaces in complete cells under realistic…
Computer simulations are used to test whether a recently introduced generalization of Rosenfeld's excess-entropy scaling method for estimating transport coefficients in systems obeying molecular dynamics can be extended to predict long-time…
A physics-infused strategy relying on the Ensemble Kalman Filter (EnKF) is here used to augment the accuracy of a continuous Immersed Boundary Method (IBM). The latter is a classical penalty method accounting for the presence of the…