Physics – Computational Physics
Scientific paper
2007-02-23
Physics
Computational Physics
19 pages, 11 figures, submitted to: Journal of Chemical Physics
Scientific paper
10.1063/1.2746328
An algorithm for fast calculation of the Coulombic forces and energies of point particles with free boundary conditions is proposed. Its calculation time scales as N log N for N particles. This novel method has lower crossover point with the full O(N^2) direct summation than the Fast Multipole Method. The forces obtained by our algorithm are analytical derivatives of the energy which guarantees energy conservation during a molecular dynamics simulation. Our algorithm is very simple. An MPI parallelised version of the code can be downloaded under the GNU General Public License from the website of our group.
Ghasemi Seyed Alireza
Goedecker Stefan
Neelov Alexey
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