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SUMMARY:What's wrong with density-functional theory? - Professor Nicola Ma
 rzari\, University of Oxford
DTSTART:20110608T131500Z
DTEND:20110608T141500Z
UID:TALK31123@talks.cam.ac.uk
CONTACT:Susan Harding
DESCRIPTION:Density-functional theory has become one of the most powerful 
 tools in the hands of the scientific community to understand\, predict\, o
 r design\nthe properties of novel materials and devices\, notwithstanding 
 the open challenges remaining in our quest towards predictive accuracy\, a
 nd in our ability to perform simulations under realistic conditions.\n\nSe
 veral of these challenges stem from the remnants of self-interaction in ou
 r electronic-structure framework\, leading to qualitative failures in desc
 ribing some of the fundamental processes involved in energy applications -
  from charge-transfer excitations to catalytic reactions to photoemission.
 \n\nI will discuss these challenges in realistic case studies while\nsugge
 sting possible solutions based on constrained DFT\, on extended Hubbard fu
 nctionals\, or on imposing a generalized Koopmans' theorem to\nDFT.
LOCATION:Unilever Lecture Theatre\, Department of Chemistry
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