Mathematically-driven algorithms for quantum molecular dynamics

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Light-induced dynamics in molecules plays a key role in renewable energy technologies such as photovoltaics or photodynamic therapies for cancer. An accurate quantitative description of the evolution of the molecular structure is both a mathematical and experimental challenge. Available experimental data provides a limited picture of the dynamics due to the extremely short time scales and apparatus limitations. Consequently, accurate mathematical models become a crucial complementary tool.The objective of the research is to develop new mathematical models that improve the trade-off between computational complexity and accuracy. Traditional approaches often lack a mathematical rigour leading to unreliable simulations or applicable to only certain instances. The student benefits from the Mathematical and Theoretical Chemistry expertises of two field experts supervisors.The project will benefit from a close collaboration with Mathematicians and experimentalists from across the world. The will provide experimental data to test the accuracy of our models and serve as a complementary feedback mechanism influencing the direction of our research.The research has the potential to have significant impact on developers and users of these approaches, as well as allowing us to tackle important outstanding questions in areas including light-harvesting for green energy.