Predictive calculations in many-body systems governed by the laws of quantum mechanics represent a grand challenge in science. The combination of methodological developments and the advent of petascale and exascale computing presents a unique opportunity to make fundamental progress on this problem. The project of Zhang’s team concerns two transition-metal oxide systems crucial to energy science: the catalytic site of Photosystem II (PSII) and cuprate high-temperature superconductors (HTSC).
PSII is a protein complex in plants that converts water to oxygen with high efficiency using light and has the potential to serve as a functional model for how solar energy can be harvested in order to perform useful work. The proposed computational and theoretical investigations aim to supplement experimental findings to provide a complete understanding of the structure, function, and mechanism of PSII. This will facilitate the design of artificial analogs with similarly high catalytic efficacy.
HTSC materials have the potential to revolutionize many energy-related technologies. However, the underlying physics is not well understood. Going beyond simple models, Zhang’s team plans to produce more accurate physical predictions via direct calculations of the chemically realistic copper oxide system. The effort aims to bring about key insights towards the solution of a long-standing problem, provide a benchmark for simpler models, and explore a path to the rational design of new materials.
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