MaQuI project

Modelling and simulating certain quantum systems through new mathematical approaches

Impact

Modelling matter on the microscopic scale requires quantum effects to be taken into account and the Schrödinger equation to be solved. Unfortunately, the calculations involved are prohibitively complex and numerically costly. The method the most commonly used to get round this problem in academic and industrial applications is density functional theory. This theory of great interest for the scientific community exploded in the 1990s and has had a major impact on technological developments with several tens of thousands of patents to date. The aim of the MaQuI project is to do away with three of the theory's most notorious stumbling blocks. The first involves modelling systems that evolve far from equilibrium. Work on this should have a major impact in the fast-growing field of attosecond photochemistry - the study of physico-chemical processes under the action of light on the scale of a billionth of a billionth of a second. In this field, finely controlling chemical reactivity is the ultimate challenge. The second issue is to take the behaviour of electrons at high speeds effectively into account which should enable chemical compounds containing heavy atoms to be reliably processed. This is crucial in toxicology and for reprocessing nuclear waste. The third challenge for this project is to provide effective descriptions of moiré materials like two layers of graphene superimposed at a specific angle. These kinds of systems serve as a 'launching pad' towards a better understanding of unconventional superconductivity with applications expected in energy, transport and information technologies.

Limitations to overcome

Although different chemical or physical systems are involved, the problems that arise have many of the same difficulties and obstacles in common. Solving one question does not mean the next obstacle is overcome too but the project does intend to base its work on the multiple links between these issues. All discoveries will impact fields in which the very high dimension of Schrödinger's equation makes solving it impossible which means researchers need to work with the density functional theory.

Risks

This is very high-risk project because the problems it deals with have mainly resisted the efforts of physicists and chemists to solve them for decades. The main hope lies in attempts to use a more mathematical approach. The project team's strongly interdisciplinary profile means new abstract ideas will be numerically tested straight away and passed on to applications more rapidly.

Innovation potential

The project has an upstream positioning and is centred on modelling and simulation. However, the development of new models should have a positive long-term influence on real-life applications.