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Truncation Schemes

  In the context of Ewald sum, truncation is often used to reduce the cost of the real-space sum. Traditionally, two types of truncations have been used to simplify the field evaluations and limit the long-range interactions in PBC, namely: the minimum image convention and spherical cutoffs, see Fig.(3).

  
Figure 3: Periodic Boundary Conditions: A 2D periodic lattice where the unit cell contains five particles (adapted from [3]).

In the minimum image scheme, each particle interacts with exactly N-1 particles that are inside a fictitious box of size L centered on the particle. The total number of interactions is therefore , which is prohibitive for large systems. A further simplification is achieved when a spherical cutoff radius is used. In this scheme, a sphere of radius , typically between 8-12Å, is centered at the particle of interest and particles outside the sphere are excluded from interacting with the particle. The total number of interactions is a function of the cutoff radius and is an operation for . Figure(3) illustrates both methods. In the spherical cutoff method, particle 5 in the original cell O will only interact with particles 1A, 2G, 4A while in the minimum image scheme, particle 5 in the original cell interacts with particles 1A, 2G, 3O, 4A.


Abdulnour Y. Toukmaji
Mon Jan 22 12:05:30 EST 1996