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SUMMARY:Highly accurate electronic wavefunctions for large molecules. Does
  density functional theory have a future? - Dr David Tew ( University of B
 ristol)
DTSTART:20160120T141500Z
DTEND:20160120T151500Z
UID:TALK63939@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:Density functional theory is attractive for modelling the elec
 tronic structure of molecules and materials because the effects of quantum
  mechanics are incorporated with moderate computational expense and modera
 te accuracy. Sophisticated wavefunction theory\, in contrast\, is quantita
 tively accurate and does not suffer from the failings of DFT\, but require
 s prohibitively large computational resources for many applications due to
  poor scaling with system size. In this talk I will present recent advance
 s in wavefunction theory that reduce the cost of highly accurate methods t
 o the extent that they could be used instead of DFT in routine computation
 al studies of complex chemical systems.
LOCATION:Department of Chemistry\, Cambridge\, Unilever lecture theatre
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