Science: Computational challenges in nanoparticle partition function calculation
Abstract: Bottom-up building block assembly is a useful technique for determining thermodynamically stable configurations of certain physical particles. This paper provides a description of the computational bottlenecks encountered when generating large configurations of particles. We identify two components; cluster pairing and shape matching, that dominate the run time. We present scaling data for a simple example particle and discuss opportunities for enhancing implementations of bottom-up building block assembly for studying larger or more complex systems.
Take A Tour Of Site Features 