相关论文: Physical meaning of the Ewald sum method
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…
We investigate the crystal structure of classical systems of spherical particles with an embedded point dipole at T=0. The ferroelectric ground state energy is calculated using generalizations of the Ewald summation technique. Due to the…
A methodology for calculating the contribution of charged defects to the configurational free energy of an ionic crystal is introduced. The temperature-independent Wang-Landau Monte Carlo technique is applied to a simple model of a solid…
We present a rigorous Ewald summation formula to evaluate the electrostatic interactions in two-dimensionally periodic planar interfaces of three-dimensional systems. By rewriting the Fourier part of the summation formula of the original…
We calculate the electrostatic potential of a periodic lattice of arbitrary extended charges by using the Cartesian multipole formalism. This method allows the separation of the long-range potential from the contact potential (potential on…
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…
A new method for Ewald summation in planar/slablike geometry, i.e. systems where periodicity applies in two dimensions and the last dimension is "free" (2P), is presented. We employ a spectral representation in terms of both Fourier series…
A novel energy minimization formulation of electrostatics that allows computation of the electrostatic energy and forces to any desired accuracy in a system with arbitrary dielectric properties is presented. An integral equation for the…
The traditional ambiguity about the bulk electrostatic potentials in crystals is due to the conditional convergence of Coulomb series. The classical Ewald approach turns out to be the first one resolving this task as consistent with a…
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…
We present a new approach to efficiently simulate electrolytes confined between infinite charged walls using a 3d Ewald summation method. The optimal performance is achieved by separating the electrostatic potential produced by the charged…
Thermal electronic excitations in metal crystals are calculated by starting with a reference structure for the nuclei: the crystal structure of the appropriate phase. Here we explain the corresponding theory for metal liquids, starting with…
Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with experiment, such ab initio predictions have to be made in the…
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…
A method of using vacuum calorimetry as a means of determining directly the energy deposited in an electrically exploded wire is presented. This energy determination is compared with that given by the time integral of the product of voltage…
Analytic expressions for the energy eigenvalues and eigenfunctions of a one-dimensional harmonic crystal are obtained. The average energy and density profiles are obtained numerically as a function of temperature. A surprisingly large…
This letter describes a method for obtaining an explicit expression for the electrostatic energy of a charged elliptical infinitely thin disc. The charge distribution is assumed to be polynomial. Such explicit values for this energy are…
A new method to determine electron correlation energy is described. This method is based on a better representation of the potential due to interacting electrons that is obtained by specifying both the average and standard deviation. The…
A physically-motivated function was developed to accurately determine the total absorption peak in an electromagnetic calorimeter and to overcome biases present in many commonly used methods. The function is the convolution of a detector…
We present a clear and rigorous derivation of the Ewald-like method for calculation of the electrostatic energy of the systems infinitely periodic in two-dimensions and of finite size in the third dimension (slabs) which is significantly…