Oxford chemist part of international project to create universal quantum dynamics simulation software

For the first time, scientists working in the field of quantum dynamics (QD) will be able to access, develop and deploy a common software framework for simulations, removing many barriers that exist to achieving a deeper understanding and making it possible to exploit new phenomena across the quantum domain.

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

To understand the results of the experiments, computer simulations are crucial. Computer-generated models show the constituents of matter move according to the rules of quantum physics. With QD simulations, researchers can predict and understand what happens to molecules during experiments.

This is a new field of research, and most research groups use their own custom-made software. A lack of unification and integration makes it difficult for groups to collaborate on ideas and methods.

A new international project titled COSMOS, funded by the Engineering and Physical Sciences Research Council (EPSRC) and led by Professor Graham Worth (UCL Chemistry) will develop a new unified code for QD simulations suitable for use by both computational and experimental researchers.

Professor Adam Kirrander, from Oxford’s Department of Chemistry and one of the investigators on the study, said:

We are absolutely delighted that the EPSRC has decided to fund this important project. It is a highly collaborative project which combines the efforts of six leading groups in the area of quantum dynamics in the UK, and involves a world-wide network of stellar collaborators. The envisioned software for highly accurate and efficient simulations is long overdue and there is no doubt that it will transform our own research, as well as that of many other groups globally.

Prof Kirrander added: "We will develop, optimise and implement cutting-edge methods for quantum dynamics simulations that will enable accurate modelling of complex molecular and material systems. My group will contribute expertise in accurate quantum dynamics simulations of super-excited states, continuum processes, and ultrafast experiments. It will link closely to our leading efforts in the application of new light sources for the imaging of chemical reactions in real time, and benefit from the tools that we have developed over the years to predict observables and interpret experimental data."

Professor Worth, who leads the project, said:

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.

This universal software will enable scientists worldwide to use computer simulations to explore the quantum world more efficiently, aiding a broad range of researchers to understand state-of-the art experiments and exploit quantum effects by the design of new molecules and materials.

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.

Principal Investigators on the project are Dr Basile Curchod (University of Bristol), Professor Scott Habershon (University of Warwick), Professor Adam Kirrander (University of Oxford), Professor Tom Penfold (Newcastle University), Professor Dmitry Shalashilin (University of Leeds), and Professor Graham Worth (UCL).

Image: Computer code behind a molecule undergoing photoexcitation. Credit: Munro Passmore.