**Faster neighbour list generation using a novel lattice vector
representation**

DR Mason, COMPUTER PHYSICS COMMUNICATIONS, 170, 31-41 (2005).

DOI: 10.1016/j.cpc.2005.03.111

ln any many-body simulation where particles are coupled using short-
range potentials, a key part of the simulation is to find which
particles *j* interact with particle i. The set of such particles is
known as the neighbour list of particle i. A novel algorithm is
developed here which efficiently returns a neighbour list. A partially
occupied reference lattice may be constructed for any simulation, with
the position of particles defined as being a short vector separation
from a node. A lattice vector which preserves translational symmetry in
a periodic supercell under addition and subtraction operations can then
be constructed from a single 32-bit integer number. A novel neighbour
list algorithm is then developed which uses a single set of lattice
vectors to return all nodes, and therefore all particles associated with
the nodes, within a fixed radius sphere of particle i. This new
algorithm preserves translational symmetry in a periodic supercell,
requires a small memory overhead, and is shown to be faster than the
well-known Linked-Cell method in all cases considered here. (c) 2005
Elsevier B.V. All rights reserved.

Return to Publications page