期刊
JOURNAL OF CHEMICAL PHYSICS
卷 136, 期 23, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4729313
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资金
- Netherlands Organization for Scientific Research (NWO)
- Royal Society of London
- ERC [227758]
- Individual Marie Curie Fellowship (in Edinburgh)
- Juan de la Cierva Fellowship (in Madrid)
- EPSRC, UK [EP/I001352/1]
- European Research Council (ERC) [227758] Funding Source: European Research Council (ERC)
- Engineering and Physical Sciences Research Council [EP/I001352/1] Funding Source: researchfish
- EPSRC [EP/I001352/1] Funding Source: UKRI
We propose a parameter-free algorithm for the identification of nearest neighbors. The algorithm is very easy to use and has a number of advantages over existing algorithms to identify nearest-neighbors. This solid-angle based nearest-neighbor algorithm (SANN) attributes to each possible neighbor a solid angle and determines the cutoff radius by the requirement that the sum of the solid angles is 4 pi. The algorithm can be used to analyze 3D images, both from experiments as well as theory, and as the algorithm has a low computational cost, it can also be used on the fly in simulations. In this paper, we describe the SANN algorithm, discuss its properties, and compare it to both a fixed-distance cutoff algorithm and to a Voronoi construction by analyzing its behavior in bulk phases of systems of carbon atoms, Lennard-Jones particles and hard spheres as well as in Lennard-Jones systems with liquid-crystal and liquid-vapor interfaces. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4729313]
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