dorsal/arxiv
View SchemaEfficient Methods for Handling Long-Range Forces in Particle-Particle Simulations
| Authors | Hans Fangohr, Andrew R. Price, Simon J. Cox, Peter A. J. de Groot, Geoffrey J. Daniell, Ken S. Thomas |
|---|---|
| Categories | |
| ArXiv ID | physics/0004013 |
| URL | https://arxiv.org/abs/physics/0004013 |
| DOI | 10.1006/jcph.2000.6541 |
| Journal | Journal of Computational Physics, Vol. 162, pages 372-384 |
Abstract
A number of problems arise when long-range forces, such as those governed by Bessel functions, are used in particle-particle simulations. If a simple cut-off for the interaction is used, the system may find an equilibrium configuration at zero temperature that is not a regular lattice yet has an energy lower than the theoretically predicted minimum for the physical system. We demonstrate two methods to overcome these problems in Monte Carlo and molecular dynamics simulations. The first uses a smoothed potential to truncate the interaction in a single unit cell: this is appropriate for phenomenological characterisations, but may be applied to any potential. The second is a new method for summing the unmodified potential in an infinitely tiled periodic system, which is in excess of 20,000 times faster than previous naive methods which add periodic images in shells of increasing radius: this is suitable for quantitative studies. Finally we show that numerical experiments which do not handle the long-range force carefully may give misleading results: both of our proposed methods overcome these problems.
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"abstract": "A number of problems arise when long-range forces, such as those governed by\nBessel functions, are used in particle-particle simulations. If a simple\ncut-off for the interaction is used, the system may find an equilibrium\nconfiguration at zero temperature that is not a regular lattice yet has an\nenergy lower than the theoretically predicted minimum for the physical system.\nWe demonstrate two methods to overcome these problems in Monte Carlo and\nmolecular dynamics simulations. The first uses a smoothed potential to truncate\nthe interaction in a single unit cell: this is appropriate for phenomenological\ncharacterisations, but may be applied to any potential. The second is a new\nmethod for summing the unmodified potential in an infinitely tiled periodic\nsystem, which is in excess of 20,000 times faster than previous naive methods\nwhich add periodic images in shells of increasing radius: this is suitable for\nquantitative studies. Finally we show that numerical experiments which do not\nhandle the long-range force carefully may give misleading results: both of our\nproposed methods overcome these problems.",
"arxiv_id": "physics/0004013",
"authors": [
"Hans Fangohr",
"Andrew R. Price",
"Simon J. Cox",
"Peter A. J. de Groot",
"Geoffrey J. Daniell",
"Ken S. Thomas"
],
"categories": [
"physics.comp-ph"
],
"doi": "10.1006/jcph.2000.6541",
"journal_ref": "Journal of Computational Physics, Vol. 162, pages 372-384",
"title": "Efficient Methods for Handling Long-Range Forces in Particle-Particle Simulations",
"url": "https://arxiv.org/abs/physics/0004013"
},
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