Related papers: The ENUF Method -- Ewald Summation based on Non-Un…
For inhomogeneous systems with interfaces, the inclusion of long-range dispersion interactions is necessary to achieve consistency between molecular simulation calculations and experimental results. For accurate and efficient incorporation…
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…
We derive analytic solutions for the potential and field in a one-dimensional system of masses or charges with periodic boundary conditions, in other words Ewald sums for one dimension. We also provide a set of tools for exploring the…
Hybrid quantum mechanics / molecular mechanics (QM/MM) models successfully describe the properties of biological macromolecules. However, most QM/MM methodologies are constrained to unrealistic gas phase models, thus limiting their…
A fast and spectrally accurate Ewald summation method for the evaluation of stokeslet, stresslet and rotlet potentials of three-dimensional Stokes flow is presented. This work extends the previously developed Spectral Ewald method for…
We present new efficient (O(N log N)) methods for computing three quantities crucial to electronic structure calculations: the ionic potential, the electron-ion contribution to the Born-Oppenheimer forces, and the electron-ion contribution…
Brownian Dynamics simulations are an important tool for modeling the dynamics of soft matter. However, accurate and rapid computations of the hydrodynamic interactions between suspended, microscopic components in a soft material is a…
The smooth particle mesh Ewald (SPME) method is the standard method for computing the electrostatic interactions in the molecular simulations. In this work, the multiple staggered mesh Ewald (MSME) method is proposed to boost the accuracy…
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…
We discuss the application of Widom insertion method for calculation of the chemical potential of individual ions in computer simulations with Ewald summation. Two approaches are considered. In the first approach, an individual ion is…
We have extended the multilevel summation (MLS) method, originally developed to evaluate long-range Coulombic interactions in molecular dynamics (MD) simulations [Skeel et al., J. Comput. Chem., 23, 673 (2002)], to handle dispersion…
We present a fast and accurate method to calculate the electrostatic energy and forces of interacting particles with the boundary conditions appropriate to surfaces, i.e periodic in the two directions parallel to the surface and free in the…
We present a methodology for accelerating the estimation of the free energy from path integral Monte Carlo simulations by considering an intermediate artificial reference system where interactions are inexpensive to evaluate numerically.…
Estimating the effective energy, $E_\text{eff}$ of a stationary probability distribution is a challenge for non-equilibrium steady states. Its solution could offer a novel framework for describing and analyzing non-equilibrium systems. In…
We develop a fast method for computing the electrostatic energy and forces for a collection of charges in doubly-periodic slabs with jumps in the dielectric permittivity at the slab boundaries. Our method achieves spectral accuracy by using…
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…
The full-wave simulation of complex electromagnetic surfaces such as reflectarrays and metasurfaces is a challenging problem. In this paper, we present a macromodeling approach to efficiently simulate complex electromagnetic surfaces…
We propose a numerical methodology for the numerical simulation of distinct, interacting physical processes described by a combination of compressible, inert and reactive forms of the Euler equations, multiphase equations and elastoplastic…
An efficient technique to simulate turbulent particle-laden flow at high mass loadings within the four-way coupled simulation regime is presented. The technique implements large eddy simulation, discrete phase simulation, a deterministic…
We develop an efficient Ewald method of molecular dynamics simulation for calculating the electrostatic interactions among charged and polar particles between parallel metallic plates, where we may apply an electric field with an arbitrary…