%0 Journal Article %1 neelov07a-pre1 %A Neelov, Alexey %A Ghasemi, S. Alireza %A Goedecker, Stefan %D 2007 %J J. Chem. Phys. %K imported %T Particle-Particle, Particle-Scaling function (P3S) algorithm for electrostatic problems in free boundary conditions %X 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.

@article{neelov07a-pre1, abstract = {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.}, added-at = {2007-06-15T17:33:15.000+0200}, author = {Neelov, Alexey and Ghasemi, S. Alireza and Goedecker, Stefan}, biburl = {https://www.bibsonomy.org/bibtex/2e628a900af5f04d064bff150e7b10fd2/kaigrass}, eprint = {physics/0702213}, interhash = {a37806310084f8e69550023658d91ac6}, intrahash = {e628a900af5f04d064bff150e7b10fd2}, journal = {J. Chem. Phys.}, keywords = {imported}, note = {submitted}, owner = {olenz}, pdf = {neelov07a-pre1.pdf}, timestamp = {2007-06-15T17:33:22.000+0200}, title = {Particle-Particle, Particle-Scaling function ({P3S}) algorithm for electrostatic problems in free boundary conditions}, year = 2007 }