A Multipole-Based Algorithm for Efficient Calculation of Forces and Potentials in Macroscopic Periodic Assemblies of Particles
✍ Scribed by Christophe G. Lambert; Thomas A. Darden; John A. Board Jr.
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 377 KB
- Volume
- 126
- Category
- Article
- ISSN
- 0021-9991
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✦ Synopsis
Early work on simulation of particle systems with periodic boundary conditions was developed by condensed A new and efficient algorithm based on multipole techniques is presented which calculates the electrostatic forces and potentials matter physicists in their simulation of materials with rein macroscopic periodic assemblies of particles. The fast multipole peated lattice-like properties. In crystals and other solids, algorithm (FMA) can be used to compute forces within the n-particle a unit cell of particular symmetry is the building block of unit cell in O(n) time. For the cubic lattice, forces due to a 3 k ϫ 3 k the material. Once the unit cell is specified, the structure ϫ 3 k lattice of images of the unit cell, containing 3 3k n particles, can be computed in O(nk 2 ϩ k 3 log k) time to arbitrary precision. The of the solid can be described in terms of copies of these algorithm was readily added onto an existing FMA implementation, building blocks except for small deviations due to atomic and computational results are presented. Accurate electrostatic 274