相关论文: Fast calculation of the electrostatic potential in…
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…
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…
Electrostatic energy (Madelung energy) is a major constituent of the cohesive energy of ionic crystals. Several physicochemical properties of these materials depend on the response of their electrostatic energy to a variety of applied…
A new method of computing the Madelung constants for hypercubic crystal structures in any dimension $n\geq 2$ is given. It is shown for $n\geq 3$ that the Madelung constant may be obtained in a simple, efficient and unambiguous way as the…
We propose a simple linear scaling expression in reciprocal space for evaluating the ion--electron potential of crystalline solids. The expression replaces the long-range ion--electron potential with an equivalent localized charge…
A direct summation method for the Madelung constant calculation is presented where a crystal lattice is constructed from linear arrays of charges or axial multipoles. An array is designed to have vanishing low order electric moments such…
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…
A new series representation of the Madelung constant is given. We represent Madelung constant as a sum of an exact term plus an exponentially fast converging series. The remarkable result is that even if the series part is discarded, one…
The Coulomb potential at an interior ion in a finite crystal of size $p$ is given by a linear superposition of contributions from displacement vectors ${\mathbf r}=(x,y,z)$ to its neighbors. This additive structure underlies universal…
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…
We address periodic-image errors arising from the use of periodic boundary conditions to describe systems that do not exhibit full three-dimensional periodicity. The difference between the periodic potential, as straightforwardly obtained…
We propose a simple direct-sum method for the efficient evaluation of lattice sums in periodic solids. It consists of two main principles: i) the creation of a supercell that has the topology of a Clifford torus, which is a flat, finite and…
We present a method to measure potentials over an extended region using one-dimensional ion crystals in a radio frequency (RF) ion trap. The equilibrium spacings of the ions within the crystal allow the determination of the external forces…
In this article, we propose an efficient method for sampling the relevant state space in condensed phase reactions. In the present method, the reaction is described by solving the electronic Schr\"{o}dinger equation for the solute atoms in…
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…
We describe a real-space approach to the calculation of the properties of an insulating crystal in an applied electric field, based on the iterative determination of the Wannier functions (WF's) of the occupied bands. It has been recently…
We present a novel numerical method for solving the elliptic partial differential equation problem for the electrostatic potential with piecewise constant conductivity. We employ an integral equation approach for which we derive a system of…
Calculations of the ground state of inhomogeneous many-electron systems involve a solving of the Poisson equation for Coulomb potential and the Schroedinger equation for single-particle orbitals. Due to nonlinearity and complexity this set…
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…
Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…