Authors
Christophe G Lambert
Publication date
1994/8/22
Institution
Duke University
Description
A new and efficient algorithm based on multipole techniques is presented which calculates the electrostatic forces and potentials in macroscopic periodic assemblies of particles. The fast multipole algorithm (FMA) can be used to compute forces within then-particle unit cell inO(n) time. For the cubic lattice, forces due to a 3k× 3k× 3klattice of images of the unit cell, containing 33knparticles, can be computed inO(nk2+k3logk) time to arbitrary precision. The algorithm was readily added onto an existing FMA implementation, and computational results are presented. Accurate electrostatic computations were done on a 38× 38× 38region of 100000-particle unit cells, giving a volume of 28 quadrillion particles at less than a twofold cost over computing the forces and potentials in the unit cell alone. In practice, ak= 4…6 simulation approximates the true infinite lattice Ewald sum forces (including the shape-dependent dipole …
Total citations
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