Benchmarking WEST code on GPUs
Title: Benchmarking WEST code on GPUs
DNr: LiU-gpu-2024-4
Project Type: LiU Compute
Principal Investigator: Joel Davidsson <>
Affiliation: Linköpings universitet
Duration: 2024-04-18 – 2024-06-01
Classification: 10304


I am requesting GPU resources to benchmark the WEST code, a software package used for large-scale electronic structure calculations within many-body perturbation theory. Recently, two new features have been implemented in this code using GPUs: TDDFT and quantum embedding. These state-of-the-art methods provide high-accuracy results that are massively accelerated with GPUs instead of CPUs. I plan to use these methods to benchmark defects, identify any performance issues, and then optimize the calculations on the Sigma cluster. If successful, I will run a few selected defects using these methods.