Hans Fischer Senior Fellow Örs Legeza, together with other researchers from HUN-REN Wigner Research Centre for Physics in Hungary as well as the Department of Energy’s Pacific Northwest National Laboratory and industry collaborators SandboxAQ and NVIDIA, has achieved unprecedented speed and performance in efforts to model complex metal-containing molecules.
The collaboration resulted in 2.5 times the performance improvement over previous NVIDIA graphics processing unit (GPU) calculations and 80 times the acceleration compared to similar calculations using central processing unit (CPU) methods. The recently published research study sets a new benchmark for electronic structure calculations.
Please read an extensive press release by Pacific Northwest National Laboratory here.
Publication:
A. Menczer, M. van Damme, A. Rask, L. Huntington, J. Hammond, S. S. Xantheas, M. Ganahl, and Ö. Legeza, Parallel Implementation of the Density Matrix Renormalization Group Method Achieving a Quarter petaFLOPS Performance on a Single DGX-H100 GPU Node, J. Chem. Theory Comput. 2024, 20, 19, 8397–8404.
https://doi.org/10.1021/acs.jctc.4c00903