Related papers: Fast calculation of the electrostatic potential in…
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…
A theoretical description of time correlation functions for electron properties in the presence of a positive ion of charge number Z is given. The simplest case of an electron gas distorted by a single ion is considered. A semi-classical…
We present an efficient and robust semi-analytical formulation to compute the electric potential due to arbitrary-located point electrodes in three-dimensional cylindrically stratified media, where the radial thickness and the medium…
New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlation. In related work, a method for including dynamical…
We discuss a question which relates to Calderon's complex interpolation method. More precisely, we will consider the so-called "periodic" complex interpolation method, studied by Peetre. (Which also corresponds to the spaces obtained by…
Standard Ewald sums, which calculate e.g. the electrostatic energy or the force in periodically closed systems of charged particles, can be efficiently speeded up by the use of the Fast Fourier Transformation (FFT). In this article we…
In this paper, we formulate a new \emph{multiple-correction method}. The goal is to accelerate the rate of convergence. In particular, we construct some sequences to approximate the Euler-Mascheroni and Landau constants, which are faster…
Exact expressions for ensemble averaged Madelung energies of finite volumes are derived. The extrapolation to the thermodynamic limit converges unconditionally and can be used as a parameter-free real-space summation method of Madelung…
We present a method for the evaluation of the interaction potential of an equilibrium classical system starting from the (partial) knowledge of its structure factor. The procedure is divided into two phases both of which are based on the…
We consider an ionic fluid made with two species of mobile particles carrying either a positive or a negative charge. We derive a sum rule for the fourth moment of equilibrium charge correlations. Our method relies on the study of the…
A numerical method is presented for first-principle simulations of charged colloidal dispersions in electrolyte solutions. Utilizing a smoothed profile for colloid-solvent boundaries, efficient mesoscopic simulations are enabled for…
In this work we analyze the inverse problem of recovering the space-dependent potential coefficient in an elliptic / parabolic problem from distributed observation. We establish novel (weighted) conditional stability estimates under very…
This paper proposes a direct sampling method for the inverse problem of magnetic induction tomography (MIT). Our approach defines a class of point spread functions with explicit expressions, which are computed via inner products, leading to…
We consider approximating analytic functions on the interval $[-1,1]$ from their values at a set of $m+1$ equispaced nodes. A result of Platte, Trefethen \& Kuijlaars states that fast and stable approximation from equispaced samples is…
Computation of ionic forces using quantum Monte Carlo methods has long been a challenge. We introduce a simple procedure, based on known properties of physical electronic densities, to make the variance of the Hellmann-Feynman estimator…
We discuss in detail the Bloch waves method for calculation of energy and orientation dependent scattering cross-section for inelastic scattering of electrons on crystals. Convergence properties are investigated and a new algorithm with…
The 1/r Coulomb potential is calculated for a two dimensional system with periodic boundary conditions. Using polynomial splines in real space and a summation in reciprocal space we obtain numerically optimized potentials which allow us…
Many real-world problems rely on finding eigenvalues and eigenvectors of a matrix. The power iteration algorithm is a simple method for determining the largest eigenvalue and associated eigenvector of a general matrix. This algorithm relies…
In this work, simple exact results are presented for summations in two-particle potential with long-range interactions. Polygamma function is used to evaluate summations. Results are found when a periodic media is consider. Periodic…
A multilevel approach to sample the potential energy surface in a path integral formalism is proposed. The purpose is to reduce the required number of ab initio evaluations of energy and forces in ab initio path integral molecular dynamics…