I am using the linear-scaling code ONETEP to investigate the correlated behaviour of electrons in the oxygen evolving complex of photosystem II, a CaMn4O5 cluster responsible for water splitting in oxygenic phototrophs. To treat the presence of strong correlations, I make use of Hubbard-augmented DFT (DFT+U) and dynamical mean field theory (DMFT).
In Plain English
I am interested in photosystem II (PSII), a protein found in algae, cyanobacteria, and higher plants. Within PSII lies the oxygen-evolving complex (OEC), a cluster of four manganese atoms and a calcium atom. The OEC is responsible for converting water into oxygen gas - a key step in photosynthesis. However, the precise oxygen-formation mechanism is not fully understood. My research involves performing computer simulations of the OEC in an attempt elucidate some of the details surrounding this reaction.
Super-exchange mechanism and quantum many body excitations in the archetypal hemocyanin/tyrosinase di-Cu oxo-bridge
Mohamed Ali al-Badri, EBL, Antoine Georges, Daniel J. Cole, and Cedric Weber, under review (2018)
Role of spin in the calculation of Hubbard U and Hund's J parameters from first principles
EBL, Daniel J. Cole, Michael C. Payne, and David D. O'Regan, Phys. Rev. B 98, 235157 (2018)