Goldilocks Project

Overview

The Goldilocks project focuses on improving the efficiency and responsible use of computing resources in Density Functional Theory (DFT) calculations. DFT is a crucial method in materials and molecular science, supporting the R&D of functional materials for environmental sustainability.

DFT-based research consumes a significant amount of resources on supercomputers worldwide, including a substantial portion of the UK’s national supercomputing service, ARCHER2. As computing power increases, the environmental impact of DFT-based research grows, making it essential to optimize its efficiency.

This project aims to provide practical tools and evidence-based best practices for researchers and the compute-resources distribution chain.

The Challenge

DFT calculations involve numerical approximations that require careful convergence. Inexperienced users may either over-converge, leading to unnecessarily costly calculations, or under-converge, resulting in useless calculations. Both scenarios waste valuable compute resources and electricity. It is estimated that a significant proportion of DFT calculations suffer from such inefficiencies.

Solution

The Goldilocks project will develop a tool and evidence-based best practices to guide researchers in making the optimal (‘Goldilocks’) choice of convergence parameters. This will be achieved by:

Expected Outcomes

The project’s primary contributions include:

People

Organisations