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Non-periodic boundary conditions for molecular simulations of condensed matter

Summary: Non-periodic boundary conditions for molecular
simulations of condensed matter
School of Chemistry F11, University of Sydney, NSW 2006 Australia
(Received 13 March 2006; in final form 10 April 2006)
A formally exact effective boundary potential is defined that can be combined with hard-wall
boundary conditions to allow computer simulations to be performed that mimic an infinite
system. The effective potential accounts for the interactions that would be present across the
boundary if the system were truly infinite. The exact many-body potential is approximated by
one- and two-body potentials. The algorithm is implemented and tested for a Lennard­Jones
fluid. The advantages of the present formulation over the widely used periodic boundary
conditions are discussed.
1. Introduction
Simulations on a computer necessarily involve a finite
number of molecules in a finite-sized region, and one is
forced to extrapolate to the thermodynamic limit to
obtain results relevant for an infinitely large system.
Hence one has to pay particular attention to the
boundary conditions and their possible influence on
the simulation. The simplest approach, namely to simply


Source: Attard, Phil - School of Chemistry, University of Sydney


Collections: Chemistry