Optimization of neighbor list techniques in liquid matter simulations
| Autor: | Vladimir V. Stegailov, Godehard Sutmann |
|---|---|
| Rok vydání: | 2006 |
| Předmět: |
State (functional analysis)
Condensed Matter Physics neighbor list techniques Atomic and Molecular Physics and Optics Electronic Optical and Magnetic Materials Maximum efficiency Molecular dynamics liquid matter simulations Test case Lennard-Jones systems ddc:540 Materials Chemistry Verlet integration Statistical physics Physical and Theoretical Chemistry Variety (universal algebra) Spectroscopy Mathematics |
| Zdroj: | Journal of molecular liquids 125, (2006). doi:10.1016/j.molliq.2005.11.029 |
| ISSN: | 0167-7322 |
| DOI: | 10.1016/j.molliq.2005.11.029 |
| Popis: | The performance of neighbor list techniques in molecular dynamics simulations depends on a variety of parameters, which may be adjusted for maximum efficiency. Here, a model is presented which allows to choose optimal parameters for the performance of Verlet- and linked-cell lists. In several cases, an efficiency gain of approximate to 50% is found if parameters are chosen adequately. Test cases are presented for Lennard-Jones systems at different state points. Good agreement between analytical model and simulation results is found. (c) 2005 Elsevier B.V All rights reserved. |
| Databáze: | OpenAIRE |
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