Search results for "Ewald summation"

showing 3 items of 3 documents

An algorithm based in Ewald's method to calculate lattice sums in the framework of crystal field theory

1992

A simple procedure to help calculate the electrostatic potential at any point inside an ionic crystal is proposed and tested. The rationale for the mathematical algorithm to calculate lattice sums is based on Ewald's technique. The method is discussed with regard to the dimensions and shape of the crystal lattice. Electrostatic potential for NaCl and MgO type structures are obtained and compared with the values calculated by means of Ewald's method

ChemistryCrystal chemistryCrystal structureCondensed Matter PhysicsBiochemistryP3MEwald summationCondensed Matter::Materials ScienceParticle in a one-dimensional latticeCrystal field theoryLattice (order)Ewald's spherePhysical and Theoretical ChemistryAlgorithmJournal of Molecular Structure: THEOCHEM
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Amorphous silica modeled with truncated and screened Coulomb interactions: A molecular dynamics simulation study

2007

We show that finite-range alternatives to the standard long-range BKS pair potential for silica might be used in molecular dynamics simulations. We study two such models that can be efficiently simulated since no Ewald summation is required. We first consider the Wolf method, where the Coulomb interactions are truncated at a cutoff distance r_c such that the requirement of charge neutrality holds. Various static and dynamic quantities are computed and compared to results from simulations using Ewald summations. We find very good agreement for r_c ~ 10 Angstroms. For lower values of r_c, the long--range structure is affected which is accompanied by a slight acceleration of dynamic properties…

PhysicsStatistical Mechanics (cond-mat.stat-mech)010304 chemical physicsCoulomb interactionsStructure (category theory)FOS: Physical sciencesGeneral Physics and Astronomymolecular dynamics computer simulationYukawa interactionEwald sums01 natural sciencesMolecular physicsEwald summationAccelerationMolecular dynamicssilica0103 physical sciencesCoulombCutoffPhysical and Theoretical Chemistry[PHYS.COND.CM-SM]Physics [physics]/Condensed Matter [cond-mat]/Statistical Mechanics [cond-mat.stat-mech]010306 general physicsPair potentialCondensed Matter - Statistical Mechanics
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Quantifying Artifacts in Ewald Simulations of Inhomogeneous Systems with a Net Charge

2014

Ewald summation, which has become the de facto standard for computing electrostatic interactions in biomolecular simulations, formally requires that the simulation box is neutral. For non-neutral systems the Ewald algorithm implicitly introduces a uniform background charge distribution that e ectively neutralizes the simulation box. Because a uniform distribution of counter charges typically deviates from the spatial distribution of counterions in real systems, artifacts may arise, in particular in systems with an inhomogeneous dielectric constant. Here we derive an analytical expression for the e ect of using an implicit background charge instead of explicit counterions, on the chemical po…

PhysicsUniform distribution (continuous)010304 chemical physicsCharge densityCharge (physics)02 engineering and technologyDielectricEwald simulations021001 nanoscience & nanotechnologyElectrostatics01 natural sciencesEwald summationComputer Science ApplicationsMolecular dynamicsinhomogeneous systems0103 physical sciencesStatistical physicsPhysical and Theoretical ChemistryTest particle0210 nano-technologyta116SimulationJournal of Chemical Theory and Computation
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