Exploiting floating point emulation in tensor contractions in relativistic coupled cluster theory

Abstract

In this manuscript we outline a computational strategy to leverage a vendor-optimized implementation of the Ozaki scheme I for floating point emulation as part of an implementation of the Transpose-Transpose-GEMM-Transpose (TTGT) pattern for tensor contractions, and assess its potential to accelerate two of the most expensive tensor contractions appearing in relativistic coupled cluster theory in high-end accelerators such as the NVIDIA Blackwell B200 system in which there is a strong differential in the performance of computations for double and lower precision datatypes. Our results indicate that this emulation-based TTGT strategy can provide significant speedups compared to runs without emulation, and can be competitive with state-of-the-art, vendor-optimized tensor contraction libraries using native double precision as compute datatype. More importantly, our scheme provides a path towards easily allowing users to tune the desired accuracy in the tensor contraction steps, including cases where precision between single and double is sufficient for the application.