Minisymposium Presentation

The rise of exascale computing offers new possibilities for computational chemistry, particularly in modeling molecular systems. We examine the integration of the Coupled Cluster with Single, Double, and Perturbative Triple excitations (CCSD(T)) method within the NWChemEx library, using SYCL and oneMKL to ensure portability and performance across exascale hardware. By leveraging oneAPI, we create a unified platform that targets heterogeneous systems, including CPUs, GPUs, and accelerators, without sacrificing maintainability or performance. Our work addresses the challenges of porting, debugging, and optimizing algorithms for various exascale hardware used in Department of Energy (DOE) facilities, including NVIDIA, AMD, and Intel architectures. Using SYCL’s portability, we achieve efficient parallelization across these GPU architectures, ensuring scalability on platforms like NVIDIA A100, AMD MI250, and Intel Ponte Vecchio. Benchmarks on DOE exascale systems demonstrate the efficiency and scalability of our approach, highlighting the potential of SYCL to fully leverage exascale architectures for next-generation quantum chemistry. This work is a key step toward developing exascale-ready computational chemistry software that is efficient and portable across high-performance computing platforms.