Publications by authors named "Doru Thom Popovici"
Article Synopsis
- Modern supercomputers increasingly depend on GPUs, leading to a focus on optimizing electronic structure methods to leverage these parallel computing resources.
- While previous work has mainly centered on shared memory systems, this study introduces distributed memory algorithms for calculating Coulomb and exact exchange matrices in hybrid Kohn-Sham density functional theory (DFT) with Gaussian basis sets.
- The new algorithms, tested on systems with hundreds to over a thousand atoms on the Perlmutter supercomputer, show excellent performance and scalability using up to 128 NVIDIA A100 GPUs.
