Related papers: Ewald method for polytropic potentials in arbitrar…
Quasi two-dimensional Coulomb systems have drawn widespread interest. The reduced symmetry of these systems leads to complex collective behaviors, yet simultaneously poses significant challenges for particle-based simulations. In this…
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…
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 utilize the domain integral equation formulation to simulate two-dimensional transverse electric scattering in a homogeneous medium and a summation of modulated Gaussian functions to approximate the dual Gabor window. Then we apply Ewald…
We develop a random batch Ewald (RBE) method for molecular dynamics simulations of particle systems with long-range Coulomb interactions, which achieves an $O(N)$ complexity in each step of simulating the $N$-body systems. The RBE method is…
Simulating the dynamics of charged particles in quasi-two-dimensional (quasi-2D) nanoconfined systems presents a significant computational challenge due to the long-range nature of electrostatic interactions and the geometric anisotropy. To…
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…
Dielectrically confined Coulomb systems are widely employed in molecular dynamics (MD) simulations. Despite extensive efforts in developing efficient and accurate algorithms for these systems, rigorous and accurate error estimates, which…
A unified treatment for fast and spectrally accurate evaluation of electrostatic potentials subject to periodic boundary conditions in any or none of the three spatial dimensions is presented. Ewald decomposition is used to split the…
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…
Recently, Gimbutas et al derived an elegant representation for the Green's functions of Stokes flow in a half-space. We present a fast summation method for sums involving these half-space Green's functions (stokeslets, stresslets and…
We present a robust strategy to numerically sample the Coulomb potential in reciprocal space for periodic Born-von Karman cells of general shape. Our approach tackles two common issues of plane-wave based implementations of Coulomb…
We analytically examine the pair interaction for parallel, discrete helices of charge. Symmetry arguments allow for the energy to be decomposed into a sum of terms, each of which has an intuitive geometric interpretation. Truncated Fourier…
Recent developments in molecular theories and simulation of ions and polar molecules in water are reviewed. The hydration of imidazole and imidazolium solutes is used to exemplify the theoretical issues. The treatment of long-ranged…
In this paper, the formulas of some exponential sums over finite field, related to the Coulter's polynomial, are settled based on the Coulter's theorems on Weil sums, which may have potential application in the construction of linear codes…
The evaluation of the interaction between objects arranged on a lattice requires the computation of lattice sums. A scenario frequently encountered are systems governed by the Helmholtz equation in the context of electromagnetic scattering…
General results on convex bodies are reviewed and used to derive an exact closed-form parametric formula for the boundary of the geometric (Minkowski) sum of $k$ ellipsoids in $n$-dimensional Euclidean space. Previously this was done…
General results on convex bodies are reviewed and used to derive an exact closed-form parametric formula for the boundary of the geometric (Minkowski) sum of $k$ ellipsoids in $n$-dimensional Euclidean space. Previously this was done…
A new approach to nonperturbative calculations in quantum electrodynamics is proposed. The approach is based on a regular iteration scheme for solution of Schwinger-Dyson equations for generating functional of Green functions. The approach…
It is shown that the quasilinearization method (QLM) sums the WKB series. The method approaches solution of the Riccati equation (obtained by casting the Schr\"{o}dinger equation in a nonlinear form) by approximating the nonlinear terms by…