✦ LIBER ✦
The reduced cell multipole method for Coulomb interactions in periodic systems with million-atom unit cells
✍ Scribed by Hong-Qiang Ding; Naoki Karasawa; William A. Goddard III
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 377 KB
- Volume
- 196
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Standard methods for calculating Coulomb interactions of periodic systems use Ewald-type formulations or minimum image approximations, neither of which is practical for large (million-atom) systems. We describe the reduced cell multipole method which is 38 times faster than the Ewald method for a 4816-atom (unit cell ) system. The method scales linearly with the number of atoms in the cell, making simulations of million-atom systems practical, as demonstrated in a series of applications on a laboratory workstation.