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SUMMARY:Non-local density functional theory - Prof. Stewart Clark\, Durham
  University
DTSTART:20160609T131500Z
DTEND:20160609T141500Z
UID:TALK65033@talks.cam.ac.uk
CONTACT:Gareth Conduit
DESCRIPTION:The success of density functional theory is illustrated by the
  exponential growth in publications describing its application to a wide r
 ange of areas in material science. Despite this success it has some well-k
 nown failings in describing some properties of materials\, most notably th
 e electronic band gap and excitation energies. To compensate for this\, em
 pirical “hybrid functionals” have become common place where the undere
 stimated DFT band gap can be opened by introducing some Hartree-Fock mixin
 g. However the “ab initio-ness” of the method is lost since fitting pa
 rameters are required\; this is unsatisfactory. In this talk I will discus
 s some of my investigations into non-local density functional theory and m
 y various attempts at reintroducing the “ab initio” back into the meth
 od.\n
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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