Ewald methods in molecular dynamics for systems of finite extent in one of three dimensions
- 1 July 1989
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 40 (1) , 36-42
- https://doi.org/10.1103/physrevb.40.36
Abstract
We describe a new method for the treatment of molecular-dynamics computer simulation for systems with long-range interactions when the system to be simulated is only infinite in two of the dimensions of the three-dimensional space. Such problems arise, for example, in the study of surfaces. We report a method to deal with these problems based on Ewald techniques but involving several new features. Numerical tests show that our methods are fast and accurate enough to be feasible for study of the systems of interest, though not quite as fast as the corresponding techniques for bulk systems. We report results of a simulation of water between two dielectric walls using the new methods.Keywords
This publication has 12 references indexed in Scilit:
- Water-like particles at surfaces. I. The uncharged, unpolarized surfaceThe Journal of Chemical Physics, 1987
- Computer Simulation of the Static Dielectric Constant of Systems with Permanent Electric DipolesAnnual Review of Physical Chemistry, 1985
- Molecular-dynamics study of atomic motions in waterPhysical Review B, 1985
- Molecular dynamics of ionic solid and liquid surfacesPhysical Review B, 1984
- Simulation of electrostatic systems in periodic boundary conditions. III. Further theory and applicationsProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1983
- Programs for the dynamic simulation of liquids and solids II. MDIONS : Rigid ions using the Ewald sum (vectorised version on the cray-1)Computer Physics Communications, 1982
- Programs for the dynamic simulation of liquids and solids II. MDIONS: Rigid ions using the ewald sumComputer Physics Communications, 1982
- Simulation of electrostatic systems in periodic boundary conditions. I. Lattice sums and dielectric constantsProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1980
- Simulation of electrostatic systems in periodic boundary conditions. II. Equivalence of boundary conditionsProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1980
- Molecular dynamics computer simulation of surface properties of crystalline potassium chlorideJournal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 1977