Senior lecturer
Lancaster University
Neil is a developer of the CASINO quantum Monte Carlo software. He applies it to a variety of problems in condensed matter physics, such as studies of electron gas models, two-dimensional materials, and materials at high pressure.
GPU-isation of the CASINO quantum Monte Carlo code
The structural, electronic, and optical properties of materials are largely determined by the behaviour of the electrons that bind their atoms together. The fundamental equations describing electrons in materials have been known since the 1930s, but they are extremely challenging to solve. Quantum Monte Carlo methods, such as those implemented in our code CASINO, provide brute-force, approximate numerical solutions to those equations. However, computational expense is one of the major limiting factors on what can be achieved in quantum Monte Carlo calculations. This project aims to ensure that CASINO can efficiently exploit modern computer hardware such as graphics processing units.Executive summary of results
We are preparing a paper describing attempts to accelerate CASINO by offloading to GPUs using OpenACC directives. Ewald summation and evaluation of plane-wave two-body Jastrow factors can be accelerated by offloading to a GPU. The paper is to be submitted to Computer Physics Communications soon.How has your research benefitted from using Bede?
Bede was the main computer used for testing the performance of CASINO with and without offloading to a GPU. The project could not have been carried out with access to such a facility.Publications
- Acceleration of
the CASINO quantum Monte Carlo software using graphics processing units and OpenACC. https://doi.org/10.1016/j.cpc.2025.109900