Efficient Algorithms for Many-Body Hard Particle Molecular Dynamics
Journal of Computational Physics, volume 109, number 2, pages 306-317, (1993)
Index
Many-body simulations are very CPU-time consuming, making the problem of having efficient algorithms
especially relevant. In this paper we propose a strategy---for the simulation of hard particle systems---that
is efficient, memory saving, and easy to understand and to program. The time intervals by which the
simulation proceeds are the increments between collisions (events), and these are dictated by the system
itself. Hence these are event-driven simulations. Our strategy is devised to (a) minimize the
number of coordinate updates per event, (b) predict new events only between nearby particles,
and (c) efficiently manage the events predicted during the simulation. Empirical results are
given to show the performance of our strategy in different computers as well as to compare with other
approaches. It is seen that our proposed algorithm is efficient for a wide density range. We also include an
analysis of the performance of the strategy proposed.
Molecular Dynamics and Kinetic Theory Group
Physics Department
Facultad de Ciencias Físicas y Matemáticas
Universidad de Chile