Reaction field, screening, and long-range interactions in simulations of ionic and dipolar systems
- 20 December 1994
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 83 (6) , 1057-1064
- https://doi.org/10.1080/00268979400101781
Abstract
A method for including the long-range effects of the Coulombic interactions of ions and dipoles in computer simulations of ionic systems is described. It combines the idea of the ‘reaction field’ often used in the simulation of dipolar materials with the ideas of the Debye-Hückel theory of electrolyte solutions. The result is a relatively simple and tractable computational scheme which incorporates the effects of dielectric and Debye screening.Keywords
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