High-performance Computation of Kubo Formula with Vectorization of Batched Linear Algebra Operation

Abstract

We have proposed a method to accelerate the computation of Kubo formula optimized to vector processors. The key concept is parallel evaluation of multiple integration points, enabled by batched linear algebra operations. Through benchmark comparisons between the vector-based NEC SX-Aurora TSUBASA and the scalar-based Xeon machines in node performance, we verified that the vectorized implementation was speeded up to approximately 2.2 times faster than the baseline. We have also shown that the performance improvement due to padding, indicating that avoiding the memory-bank conflict is critically important in this type of task.