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A Physical Perspective

  In a charge-neutral system, , the Ewald sum method transforms the potential energy of Eq.(1), into a sum of two rapidly converging series in real and reciprocal space of this form:

The rapid convergence of the two series stems from the fact that as , the function decays rapidly and hence the first series (real-space) converges rapidly. In addition, in the second series (reciprocal-space) is a smooth function and hence its Fourier transform decays rapidly.

A physical interpretation of this decomposition of the lattice sum follows. Each point charge in the system is viewed as being surrounded by a Gaussian charge distribution of equal magnitude and opposite sign, Fig.(2), with charge density [3] :

where is a positive parameter that determines the width of the distribution, and is the position relative to the center of distribution. This introduced charge distribution screens the interaction between neighboring point-charges, effectively limiting them to a short range. Consequently, the sum over all charges and their images in real space converges rapidly. To counteract this induced Gaussian distribution, a second Gaussian charge distribution of the same sign and magnitude as the original distribution is added for each point charge. This time the sum is performed in the reciprocal space using Fourier transforms to solve the resulting Poisson's equation. It is worth pointing out that the choice of a charge distribution, conveniently taken to be Gaussian, is arbitrary. The Ewald sum has been cast with non-Gaussian charge distributions, see [30].

  
Figure 2: The Ewald sum components of one-dimensional point-charge system. The vertical lines are unit charges, and the Gaussians are also normalized to unity.



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