GPU acceleration of hybrid functional calculations in the SPARC electronic structure code

Abstract

We present a GPU-accelerated version of the real-space SPARC electronic structure code for performing hybrid functional calculations in generalized Kohn-Sham density functional theory. In particular, we develop a batch variant of the recently formulated Kronecker product-based linear solver for the simultaneous solution of multiple linear systems. We then develop a modular, math kernel based implementation for hybrid functionals on NVIDIA architectures, where computationally intensive operations are offloaded to the GPUs while the remaining workload is handled by the CPUs. Considering bulk and slab examples, we demonstrate that GPUs enable up to 8x speedup in node-hours and 80x in core-hours compared to CPU-only execution, reducing the time to solution on V100 GPUs to around 300 seconds for a metallic system with over 6,000 electrons, and significantly reducing the computational resources required for a given wall time.