Optimizing Quantum Espresso for Nvidia GPUs with CUDA Technology

Abstract

Optimizing Quantum Espresso for Nvidia GPUs with CUDA Technology

Abdrakhmanov D.L., Zharikov D.N., Zharikova O.I.,Zavyalov D.V.

Incoming article date: 13.05.2023

This article explores how to optimize Quantum Espresso for efficient use of Nvidia's graphics processing unit (GPU) using CUDA technology. Quantum Espresso is a powerful tool for quantum mechanical simulation and calculation of material properties. However, the original version of the package was not designed for GPU use, so optimization is required to achieve the best performance.

Keywords: Quantum Espresso, GPU, CUDA, compute acceleration