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SUMMARY:A chemical perspective on electron correlation in transition metal
  complexes - James Shee (UC Berkeley)
DTSTART:20210127T160000Z
DTEND:20210127T170000Z
UID:TALK155992@talks.cam.ac.uk
CONTACT:Chuck Witt
DESCRIPTION:Transition metals abound in biology\, chemical catalysis\, and
  materials.  However\, their _ab initio_ description is thought to be a no
 toriously difficult challenge for quantum chemical methods.  In this talk\
 , I will investigate the nature and relevance of strong correlation in tra
 nsition metal compounds ranging from diatomics to mono- and multi-metal co
 mplexes\, 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 a
 llude to promising developments in the application of auxiliary-field quan
 tum Monte Carlo to transition metal-containing systems.
LOCATION:Zoom
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