Co-designing ab initio electronic structure methods on a RISC-V vector architecture.

electronic structure applications are among the most widely used in High-Performance Computing (HPC), and the eigenvalue problem is often their main computational bottleneck. This article presents our initial efforts in porting these codes to a RISC-V prototype platform leveraging a wide Vector Processing Unit (VPU). Our software tester is based on a mini-app extracted from the ELPA eigensolver library.

The NOMAD mini-apps: A suite of kernels from ab initio electronic structure codes enabling co-design in high-performance computing.

This article introduces a suite of mini-applications (mini-apps) designed to optimise computational kernels in electronic structure codes. The suite is developed from flagship applications participating in the NOMAD Center of Excellence, such as the ELPA eigensolver library and the implementations of the exciting, Abinit, and FHI-aims codes. The mini-apps were identified by targeting functions that significantly contribute to the total execution time in the parent applications.