ARCHIVED: Petascale computing on the TeraGrid: First-Principles Molecular Dynamics for Petascale Computers

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Note: The project described in this document is funded by the National Science Foundation (NSF) Office of Cyberinfrastructure (OCI) to use TeraGrid's petascale environments for highly advanced scientific analysis and simulations that advance the frontiers of scientific and engineering research. For more, see ARCHIVED: Petascale computing on the TeraGrid.

This project is developing a high-performance software implementation of First-Principles Molecular Dynamics (FPMD) for petascale computers. FPMD is an atomic-scale simulation method that combines molecular dynamics with a quantum mechanical description of electronic structure, thus leading to a very versatile and predictive simulation approach. It is increasingly used in several areas of materials science, physics, chemistry and nanotechnology.

The infrastructure developed in this project will provide a powerful atomistic simulation tool to the materials science, physics and chemistry research communities, and will extend the range of applications of first-principles simulations in terms of size, duration, and accuracy.

For more, see award abstract #0749217 on the NSF web site.