Large-scale Coupled-cluster Calculations of Supramolecular Wires

• Code: LSDALTON
• Science Domain: Quantum Chemistry
• PI: Poul Jørgensen, Aarhus University

Description

A team led by Poul Jørgensen is aiming to further develop its novel quantum chemistry code LSDALTON, which provides researchers with the most accurate description of electronic structure in large molecular systems. On Titan, Jorgensen’s team demonstrated that their code’s time-to-solution closely correlates with system size, meaning Summit’s greater per-node memory and increased CPU-GPU integration should result in a significant performance boost. The improved performance has the potential to benefit all areas of molecular science and engineering by enabling increases in both the maximum molecular system size that can be simulated and the overall accuracy achievable. Targeted applications include enzyme-catalyzed chemical reactions, carbon nanotubes and graphene, and the preferred crystal form of organic molecules.