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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.