A new reciprocal space based formalism for treating long range forces in clusters is presented. It will be shown how the new formalism can be incorporated into plane-wave based density function theory calculations, standard Ewald summation calculations, and smooth particle-mesh Ewald calculations to yield accurate and numerically efficient descriptions of long range interactions in cluster systems.
|Original language||English (US)|
|Number of pages||12|
|Journal||Journal of Chemical Physics|
|State||Published - Feb 8 1999|
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry