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SUMMARY:Making quantum chemistry work for metals - James Shepherd\, Rice U
 niversity
DTSTART:20141203T110000Z
DTEND:20141203T114000Z
UID:TALK55276@talks.cam.ac.uk
CONTACT:Gareth Conduit
DESCRIPTION:The outcome of chemical reactions\, such as those on the surfa
 ce of metal catalysts\, can depend on competition between energies that di
 ffer by 1 mHa - 1/1000th the electron binding energy in a hydrogen atom.\n
 \nAn approach commonly taken by quantum chemists is the use of coupled clu
 ster theory - a wave function approach that goes beyond mean field theorie
 s in its treatment of electron correlation. Pioneering work has recently s
 hown that high accuracy calculations are already possible for molecular cr
 ystals and insulators. However\, as band gaps close\, many approximate ele
 ctronic structure methods are known to fail.\n\nThis talk discusses how we
  might make coupled cluster theory work for metals.\n\nThis will draw on m
 aterial from Phys. Rev. Lett. 110\, 226401 (2013) and Phys. Rev. Lett. 112
 \, 133002 (2014)\, both available at: www.jjshepherd.com/papers
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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