Scientists use powerful sources of light to study tiny particles, atoms and molecules, that make up the matter around us – known as the quantum domain. These experiments can be used to answer important questions about how the particles behave in chemical reactions, material properties, and new quantum technologies.

To understand the results of the experiments, computer simulations are crucial. The computer-generated virtual model shows how these tiny particles move according to the rules of quantum physics. Using the newly developed quantum simulations, researchers will predict and understand what is happening to molecules during experiments.

This is a new field of research, and most research groups use their own custom-made software for their studies. This individual approach means it is difficult for scientists to use ideas from one group to improve the methods of another group.

Now, a new research project called COSMOS, funded by the Engineering and Physical Sciences Research Council (ESPRC) and including researchers at the University of Bristol will develop a unified code for quantum dynamics simulations suitable for use by both computational and experimental researchers.

This universal software will enable a wider group of scientists worldwide to use computer simulations to explore the quantum world more efficiently, and it will aid researchers across a broad range of research areas to understand state-of-the art experiments and exploit quantum effects by designing new molecules and materials.

Professor Basile Curchod, Associate Professor in the School of Chemistry, said: “For almost a century, chemists and physicists have been developing strategies to understand the behaviour of electrons in molecule using quantum mechanics. The exciting goal of COSMOS is to create a palette of theoretical and computational tools to describe an entire molecule with quantum mechanics, accounting for the complex and coupled dynamics between electrons and nuclei! These tools are highly needed to understand and control processes of importance in solar energy, photosynthesis, atmospheric chemistry, and quantum technologies – to name a few.”

Lead researcher Professor Graham Worth, UCL, added: “I am very excited to be heading this international team. The project will be a big challenge and I am looking forward to seeing how we can combine our knowledge and ideas to provide a step-change in the way we can describe, visualise and exploit quantum processes.”

By supporting a large yet integrated cohort of early-career researchers, this programme grant will provide an enormous acceleration to developments in QD, positioning the UK as a global leader in this domain as we move from the era of classical computation and simulation into the quantum era of the coming decades.

Other Principal Investigators on the project are Dr. Basile Curchod (University of Bristol), Professor Adam Kirrander (University of Oxford), Professor Tom Penfold (Newcastle University) and Professor Dmitry Shalashilin (University of Leeds).