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CATEGORIES:Theory of Condensed Matter
SUMMARY:The density is not enough  - Professor Nicola Marz
 ari\, EPFL
DTSTART;TZID=Europe/London:20140710T141500
DTEND;TZID=Europe/London:20140710T151500
UID:TALK53370AThttp://talks.cam.ac.uk
URL:http://talks.cam.ac.uk/talk/index/53370
DESCRIPTION:Density-functional theory (DFT) is a powerful and 
 widely used tool for materials simulations. Howeve
 r\, in its current approximations\, it does not en
 tirely fulfill the needs for qualitative or quanti
 tative accuracy in the prediction of materials' pr
 operties.\n\nDriven by efforts in correcting quali
 tative failures of common DFT approximations\, I'l
 l discuss our suggestion of enforcing a generalize
 d Kooopmans' condition to energy functionals\, ill
 ustrating both the features of the resulting beyon
 d-DFT framework\, and its accuracy in predicting e
 .g. photoemission spectra. More broadly\, I'll arg
 ue how this formulation points towards more genera
 l functional theories able to reproduce simultaneo
 usly both total energies and spectral properties. 
LOCATION:TCM Seminar Room\, Cavendish Laboratory
CONTACT:Gareth Conduit
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