Dr Hugh Burton

Research summary

The quantum behaviour of electrons provides the foundation for all molecular properties and reactions. Therefore, accurate and efficient predictions of quantum states is the bedrock of molecular and materials simulations. Despite major success for a wide range of physical systems, current techniques still fail to provide predictive insights into the quantum properties of many open-shell molecules, including excited-state photochemical reactions and polynuclear transition metal complexes. This absence of reliable open-shell quantum theory severely limits our ability to model light-matter interactions and catalytic processes, while the lack of black-box methods hinders the application of high-throughput or machine learning approaches.

In our Molecular Quantum Theory Group at UCL Chemistry, we study the mathematical properties of electronic structure theory to understand the electron correlation in open-shell ground and excited states. We use these insights to derive more accurate theories of molecular quantum states, and to develop new computational approximations and software. We are also interested in understanding how future quantum computers can be used to encode and simulate the quantum properties of interacting electrons. These theoretical insights provide the foundation for new computational techniques to understand open-shell transition metal chemistry and light-driven reactions in cases where current methods are simply not sufficient.

Keywords:

Electronic Structure Theory, Excited States, Quantum Algorithms, Molecular Quantum Theory

Links:

• https://scholar.google.com/citations?hl=en&user=tjdAPcMAAAAJ&view_op=list_works&sortby=pubdate