Ewald summation versus direct summation of shifted-force potentials for the calculation of electrostatic interactions in solids: A quantitative study
✍ Scribed by Dufner, H.; Kast, S. M.; Brickmann, J.; Schlenkrich, M.
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 432 KB
- Volume
- 18
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
The calculated Madelung energies and Madelung forces of the electrostatic interaction for nine crystal structures are reported. The method of direct summation with two different shifted-force potentials is compared to the Ewald summation. There is a considerable difference in the convergence of the energy and the force for the two shifted-force potentials regarding the cutoff radius. The convergence depends not only on the potential itself, but also on the crystal structure. One of the shifted-force potentials used is implemented in the CHARMM force field. The energy calculated with this potential shows a good convergence for small cutoff radii. With the other shifted-force potential, the force shows a better convergence for small cutoff radii. The number of pair * Author to whom all correspondence should be addressed. Prof. Brickmann is also affiliated with Darmstadter Zentrum fur Wissenschaftliches Rechnen, Technische Hochschule Darm-stadt, Darmstadt, Germany.