Computational Chemistry at the Petascale

Monica Lamm, Iowa State University

Usage Details

This project focuses on enabling high-quality electronic structure theory and multi-scale computational methods to provide unprecedented accuracy in large-scale chemical simulations and to run efficiently on Blue Waters. Many important problems in the chemical sciences are so computationally demanding that the only option for addressing them is to employ low-level methods whose reliability is suspect. The electronic structure community has well established protocols for assessing the reliability of methods applied to systems of small and medium size; e.g., by employing increasingly sophisticated methods that are generally accepted to be reliable, and studying convergence of results. Such protocols have not been available for the very large systems that are typified by the target problems in the present proposal. A primary motivation for implementing the GAMESS (General Atomic and Molecular Electronic Structure System) and NWChem codes on Blue Waters is to ensure that reliable levels of electronic structure theory can realistically be employed to solve extremely challenging problems of national interest.