A parameter-free, solid-angle based, nearest-neighbor algorithm

作者：van Meel Jacobus A^*; Filion Laura; Valeriani Chantal; Frenkel Daan

来源：Journal of Chemical Physics, 2012, 136(23): 234107.

DOI：10.1063/1.4729313

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 %26quot;on the fly%26quot; 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.

• 出版日期2012-6-21