Particle-particle, particle-scaling function algorithm for electrostatic problems in free boundary conditions.
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. A version of the code parallelized with the Message Passing Interface can be downloaded under the GNU General Public License from the website of our group.
Neelov
Alexey
A
Institute of Physics, University of Basel, Klingelbergstrasse 82, CH-4056 Basel, Switzerland.
Ghasemi
S Alireza
SA
Goedecker
Stefan
S