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Computer Simulation of LiquidsSecond Edition$
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Michael P. Allen and Dominic J. Tildesley

Print publication date: 2017

Print ISBN-13: 9780198803195

Published to Oxford Scholarship Online: November 2017

DOI: 10.1093/oso/9780198803195.001.0001

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Long-range forces

Long-range forces

Chapter:
(p.216) 6 Long-range forces
Source:
Computer Simulation of Liquids
Author(s):

Michael P. Allen

Dominic J. Tildesley

Publisher:
Oxford University Press
DOI:10.1093/oso/9780198803195.003.0006

A wide variety of special techniques for handling long-range forces are explained in this chapter. This includes the traditional Ewald sum, and the particle-mesh methods that use a discrete Fourier transform. A number of techniques based on spherical truncation such as the Wolf method, the isotropic periodic sum and the reaction field are also considered. Techniques for larger systems such as the fast-multipole method, the multilevel summation approach, and the direct solution of Maxwell’s equations, are explained. The advantages and disadvantages of the different approaches are reviewed, and a number of methods for tackling long-range forces in inhomogeneous systems, particularly in a slab geometry, are presented.

Keywords:   Long-range-forces, Ewald-sum, particle-particle–particle-mesh, reaction-field, fast-multipole, multilevel-summation, Maxwell-equation-molecular-dynamics, 2-dimensional-lattice-sums

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