Argonne National Laboratory

Sustainable Software and Performance Engineering

Developing the tools, methods, and communities to maximize software utility

Argonne’s Mathematics and Computer Science Division is investigating methods for providing performance portability and ensuring the correctness and long-term sustainability of software on HPC systems.  Domains of interest include applications software, numerical libraries, systems software, energy efficiency, and software tools.

Accelerating DFT simulation for Li20 cluster: The chemistry researchers successfully explored the impact of the cluster geometries on the calculated polarizabilities for Lithium clusters by using the Density Functional Theory (DFT) simulation provided in the NWChem application suite. In comparison w