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SUMMARY:Density-functional Theory: time to move on?
DTSTART:20120612T140000
DTSTAMP:20260407T131813Z
UID:fad11801ee24d09dc4579fb9ddba932a1dc4824391fbc7477a6e4a38
CATEGORIES:Conferences - Seminars
DESCRIPTION:Prof. Dr. Nicola Marzari\, EPFL\nDensity-functional theory can
  be a very powerful tool for scientific discovery and technological advanc
 ement. Still\, it remains an imperfect tool\, with open and urgent challen
 ges in our quest towards qualitative and quantitative accuracy\, and in ou
 r ability to perform quantum simulations under realistic conditions. Sever
 al of these challenges stem from the remnants of self-interaction in our e
 lectronic-structure framework\, leading to qualitative failures in describ
 ing some of the fundamental processes involved in energy applications - fr
 om charge-transfer excitations to photoemission spectra\, to the structure
  and reactivity of transition-metal complexes. I'll discuss these challeng
 es in realistic case studies\, and our suggestions for possible solutions 
 - including constrained DFT\, DFT + onsite and intersite Hubbard terms\, a
 nd Koopmans’ compliant energy functionals. In particular\, I’ll discus
 s how self-interaction corrected functionals lead naturally to a beyond-DF
 T formulation where both total energies and spectroscopic properties can b
 e accounted for.
LOCATION:CH G1 495 https://plan.epfl.ch/?room==CH%20G1%20495
STATUS:CONFIRMED
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