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Prof Nicola Marzari, Department of Materials Science and Engineering, MIT
Thursday 04 May 2006, 14:15-15:15
Electronic-structure challenges in biomimetic catalysis
- đ¤ Speaker: Prof Nicola Marzari, Department of Materials Science and Engineering, MIT
- đ Date & Time: Thursday 04 May 2006, 14:15 - 15:15
- đ Venue: TCM Seminar Room, Cavendish Laboratory
Abstract
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.
Series This talk is part of the Theory of Condensed Matter series.
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