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A chemical perspective on electron correlation in transition metal complexes

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  • UserJames Shee (UC Berkeley)
  • ClockWednesday 27 January 2021, 16:00-17:00
  • HouseZoom.

If you have a question about this talk, please contact Chuck Witt.

Transition metals abound in biology, chemical catalysis, and materials. However, their ab initio description is thought to be a notoriously difficult challenge for quantum chemical methods. In this talk, I will investigate the nature and relevance of strong correlation in transition metal compounds ranging from diatomics to mono- and multi-metal complexes, through the lens of symmetry breaking. Connections will be made to bridge such ideas with (perhaps) more familiar chemical concepts such as molecular orbital theory, and along the way, when relevant, I will allude to promising developments in the application of auxiliary-field quantum Monte Carlo to transition metal-containing systems.

This talk is part of the Electronic Structure Discussion Group series.

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