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SUMMARY:The density is not enough  - Professor Nicola Marzari\, EPFL
DTSTART:20140710T131500Z
DTEND:20140710T141500Z
UID:TALK53370@talks.cam.ac.uk
CONTACT:Gareth Conduit
DESCRIPTION:Density-functional theory (DFT) is a powerful and widely used 
 tool for materials simulations. However\, in its current approximations\, 
 it does not entirely fulfill the needs for qualitative or quantitative acc
 uracy in the prediction of materials' properties.\n\nDriven by efforts in 
 correcting qualitative failures of common DFT approximations\, I'll discus
 s our suggestion of enforcing a generalized Kooopmans' condition to energy
  functionals\, illustrating both the features of the resulting beyond-DFT 
 framework\, and its accuracy in predicting e.g. photoemission spectra. Mor
 e broadly\, I'll argue how this formulation points towards more general fu
 nctional theories able to reproduce simultaneously both total energies and
  spectral properties. 
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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