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Electronic-structure challenges in biomimetic catalysis

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Density-functional theory has become the widely-used and widely-abused standard model of condensed matter theory. I will abuse it a bit more, while discussing shortcomings and solutions to some of the difficult problems that arise when addressing complex catalytic reactions. These challenges include the correct description of electron-transfer processes, and of complex potential energy surfaces of different multiplicities. I will also attempt to persuade the more benevolent members in the audience that density-functional theory is a formally-correct and quantitative approach to calculate excitation energies with 10 meV precision, and will highlight the importance of Hubbard Hamiltonians when studying the chemistry of a single electron.

This talk is part of the Theory of Condensed Matter series.

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