ERC Starting Grant · 2024
New excited state methods for overcoming challenges in sunlight conversion
The dynamics of charges and atoms when electrons are excited to energy levels above the ground state underpins energy conversion in photosynthesis, photocatalysis and solar cell technologies. Modelling excited electronic states remains however a major challenge. While density functional theory (DFT) has been hugely successful in predicting ground state properties of systems with several atoms and electrons, excited state extensions based on time-dependent formulations often lack the required accuracy. I have pioneered alternative approaches where the excited state orbitals are variationally optimized by converging on saddle points on the electronic energy surface. Preliminary studies show…
From the public funding record at EU CORDIS. Describes the funded project, not the reviews below.