Related papers: Systematic derivation of angular--averaged Ewald p…
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…
The static QCD potential is analyzed in operator-product-expansion within potential-NRQCD framework when r << 1/Lambda_{QCD}. We show that the leading short-distance contribution to the potential, defined as a perturbatively computable…
A method to sum over logarithmic potential in 2D and Coulomb potential in 3D with periodic boundary conditions in all directions is given. We consider the most general form of unit cells, the rhombic cell in 2D and the triclinic cell in 3D.…
An Ewald decomposition of the two-dimensional Yukawa potential and its derivative is presented for both the periodic and the free-space case. These modified Bessel functions of the second kind of zeroth and first degrees are used e.g. when…
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…
In this paper we present a generalization of Faulhaber's formula to sums of arbitrary complex powers $m\in\mathbb{C}$. These summation formulas for sums of the form $\sum_{k=1}^{\lfloor x\rfloor}k^{m}$ and $\sum_{k=1}^{n}k^{m}$, where…
We extend several celebrated methods in classical analysis for summing series of complex numbers to series of complex matrices. These include the summation methods of Abel, Borel, Ces\'aro, Euler, Lambert, N\"orlund, and Mittag-Leffler,…
In this work, we provide the mathematical elements we think essential for a proper understanding of the calculus of the electrostatic energy of point-multipoles of arbitrary order under periodic boundary conditions. The emphasis is put on…
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 apply the Euler--Maclaurin formula to find the asymptotic expansion of the sums $\sum_{k=1}^n (\log k)^p / k^q$, ~$\sum k^q (\log k)^p$, ~$\sum (\log k)^p /(n-k)^q$, ~$\sum 1/k^q (\log k)^p $ in closed form to arbitrary order ($p,q…
We transformed the generalized exponential power series to another functional form suitable for further analysis. By applying the Cauchy-Euler differential operator in the form of an exponential operator, the series became a sum of…
Theoretical estimates for the cutoff errors in the Ewald summation method for dipolar systems are derived. Absolute errors in the total energy, forces and torques, both for the real and reciprocal space parts, are considered. The…
This paper presents a family of rapidly convergent summation formulas for various finite sums of analytic functions. These summation formulas are obtained by applying a series acceleration transformation involving Stirling numbers of the…
We study the asymptotic convergence of the partial averaging method, a technique used in conjunction with the random series implementation of the Feynman-Kac formula. We prove asymptotic bounds valid for most series representations in the…
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…
Spherically averaged periodic pair potentials offer the enticing promise to provide accurate results at a drastically reduced computational cost compared to the traditional Ewald sum. In this work, we employ the pair potential by Yakub and…
This paper develops the geometry and analysis of the averaged Euler equations for ideal incompressible flow in domains in Euclidean space and on Riemannian manifolds, possibly with boundary. The averaged Euler equations involve a parameter…
The Conway-Maxwell-Poisson distribution is a two-parameter generalisation of the Poisson distribution that can be used to model data that is under- or over-dispersed relative to the Poisson distribution. The normalizing constant…
We discuss two theorems in analytic number theory and combinatory analysis that have seen increased use in recent years. A corollary to a Tauberian theorem of Ingham allows one to quickly prove asymptotic formulas for arithmetic sequences,…
I propose a method to calculate logarithmic interaction in two dimensions and coulomb interaction in three dimensions under periodic boundary conditions. This paper considers the case of a rectangular cell in two dimensions and an…