Density-functional theory

…of relativistic density functional theory for excited states of f-element complexes using orbital-optimised (ΔSCF-type) approaches. Activities include developing new formalisms in relativistic quantum chemistry, implementing them in an open-source/open-access Python development

…electromagnetic fields by extending density-functional theory to quantum electrodynamics. It introduces electron–photon exchange-correlation functionals and photon many-body dispersion, a generalization of molecular dispersion methods that treats electronic and photonic degrees of freedom together. Applications examine anisotropic coupling, effects beyond single photons and cavity-modified van der Waals forces. The approach aims to retain these strong-coupling effects while remaining efficient enough to simu