Article
Computational Challenges in Nanoparticle Partition Function Calculation
XSEDE '12 Proceedings of the 1st Conference of the Extreme Science and Engineering Discovery Environment: Bridging from the eXtreme to the Campus and Beyond
(2012)
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.
Keywords
- self-assembly,
- statistical mechanics,
- algorithms,
- experimentation
Disciplines
Publication Date
2012
Citation Information
Eric Jankowski. "Computational Challenges in Nanoparticle Partition Function Calculation" XSEDE '12 Proceedings of the 1st Conference of the Extreme Science and Engineering Discovery Environment: Bridging from the eXtreme to the Campus and Beyond (2012) Available at: http://works.bepress.com/eric_jankowski/9/