Electronic-structure challenges in biomimetic catalysis
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If you have a question about this talk, please contact Duncan Simpson.
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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