2025/06/19 by Ben Thorpe, Thorpe, B., M Smith +5 · 1 citation
Chemical Engineering · Computer Science · Physics and Astronomy · #Atomic and Subatomic Physics Research #Catalysis and Oxidation Reactions #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Parallel Computing and Optimization Techniques
paper · pdf · doi:10.48550/arxiv.2507.02888
openalex publication_date 2025/06/19 · openalex created_date 2025/10/20 · openalex updated_date 2026/07/30
We describe how quantum Monte Carlo calculations using the CASINO software can be accelerated using graphics processing units (GPUs) and OpenACC. In particular we consider offloading Ewald summation, the evaluation of long-range two-body terms in the Jastrow correlation factor, and the evaluation of orbitals in a blip basis set. We present results for three- and two-dimensional homogeneous electron gases and ab initio simulations of bulk materials, showing that significant speedups of up to a factor of 2.5 can be achieved by the use of GPUs when several hundred particles are included in the simulations. The use of single-precision arithmetic can improve the speedup further without significant detriment to the accuracy of the calculations.