Computational Materials Discovery at Room Temperature: towards Net Zero

The discovery of driver materials is essential for advancing sustainable human development. Traditional methods for discovering these materials are slow, expensive, and often rely on chance. This project aims to revolutionize the process by employing a virtual laboratory to identify new materials more efficiently. By solving quantum mechanical equations, essential for understanding the fundamental behaviour of matter, virtually, the project offers a faster and less costly alternative to experimental discovery.

Quantum mechanics governs all forms of matter, from simple hydrogen atoms to complex materials, making the computational tools developed in this project broadly applicable across various materials science challenges. The project focuses on two key areas in energy efficiency, finding room-temperature topological materials to enable low-power electronics and reduce energy waste, and discovering singlet-fission materials that could potentially double the efficiency of solar cells. These advancements are expected to significantly accelerate the transition to a more sustainable future.