Related papers: Electrostatic Energy Calculations for Molecular Dy…
We present a new method, in the following called MMM2D, to accurately calculate the electrostatic energy and forces on charges being distributed in a two dimensional periodic array of finite thickness. It is not based on an Ewald summation…
In computational molecular science, calculation of electrostatic interactions involving charged atoms - the strongest interactions in condensed phases, is a major bottleneck. We propose a quantum-classical algorithm for fast, yet, accurate…
Coulomb interaction, following an inverse-square force-law, quantifies the amount of force between two stationary and electrically charged particles. The long-range nature of Coulomb interactions poses a major challenge to molecular…
Evaluating the total energy of an extended distribution of point charges, which interact through the Coulomb potential, is central to the study of condensed matter. With near ubiquity, the summation required is carried out using Ewald's…
The electrostatic potential and energy of point charges in a real crystal, in the presence of thermal vibrations, is obtained as a special case of the Fourier method. Incorporating the role of thermal vibrations in electrostatic energy…
Ewald summation is an important technique used to deal with long-range Coulomb interaction. While it is widely used in simulations of molecules and solid state materials, many important results are dispersed in literature and their…
The Ewald summation technique is generalised to power-law 1/|r|^k potentials in three-, two- and one-dimensional geometries with explicit formulae for all the components of the sums. The cases of short-range, long-range and "marginal"…
In order to find the equilibrium geometries of molecules and solids and to perform ab initio molecular dynamics, it is necessary to calculate the forces on the nuclei. We present a correlated sampling method to efficiently calculate…
Computer simulations of model systems are widely used to explore striking phenomena in promising applications spanning from physics, chemistry, biology, to materials science and engineering. The long range electrostatic interactions between…
Ewald summation and physically equivalent methods such as particle-mesh Ewald, kubic-harmonic expansions, or Lekner sums are commonly used to calculate long-range electrostatic interactions in computer simulations of polar and charged…
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…
We describe a variational procedure for calculating the energy of an electron gas in which the long-range Coulomb interaction is truncated by the screening effect of a nearby metallic gate. We use this procedure to compute the quantum…
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…
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 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…
Variational methods are used to calculate structural and thermodynamical properties of a titrating polyelectrolyte in a discrete representation. The Coulomb interactions are emulated by harmonic repulsive forces, the force constants being…
A rigorous proof for convergence of the Wolf method for calculating electrostatic energy of a periodic lattice is presented. In particular, we show that for an arbitrary lattice of unit cells, the lattice sum obtained via Wolf method…
This paper compares the Wolf method to the shifted forces (SF) method for efficient computer simulation of isotropic systems interacting via Coulomb forces, taking results from the Ewald summation method as representing the true behavior.…
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…
The evaluation of the electrostatic potential is fundamental to the study of condensed phase systems. We discuss the calculation of the relevant lattice summations by Ewald-type techniques. A model charge density is introduced, that cancels…