dorsal/arxiv
View SchemaParticle-Particle, Particle-Scaling function (P3S) algorithm for electrostatic problems in free boundary conditions
| Authors | Alexey Neelov, S. Alireza Ghasemi, Stefan Goedecker |
|---|---|
| Categories | |
| ArXiv ID | physics/0702213 |
| URL | https://arxiv.org/abs/physics/0702213 |
| DOI | 10.1063/1.2746328 |
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.
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"abstract": "An algorithm for fast calculation of the Coulombic forces and energies of\npoint particles with free boundary conditions is proposed. Its calculation time\nscales as N log N for N particles. This novel method has lower crossover point\nwith the full O(N^2) direct summation than the Fast Multipole Method. The\nforces obtained by our algorithm are analytical derivatives of the energy which\nguarantees energy conservation during a molecular dynamics simulation. Our\nalgorithm is very simple. An MPI parallelised version of the code can be\ndownloaded under the GNU General Public License from the website of our group.",
"arxiv_id": "physics/0702213",
"authors": [
"Alexey Neelov",
"S. Alireza Ghasemi",
"Stefan Goedecker"
],
"categories": [
"physics.comp-ph"
],
"doi": "10.1063/1.2746328",
"title": "Particle-Particle, Particle-Scaling function (P3S) algorithm for electrostatic problems in free boundary conditions",
"url": "https://arxiv.org/abs/physics/0702213"
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