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SUMMARY:At odds with electron correlation: are we betting solely on the wi
 nning horse?
DTSTART:20190125T110000
DTEND:20190125T120000
DTSTAMP:20261001T181726Z
UID:9d8585493959f449d74c40bd04941041b7d09e628f924111a162b06c
CATEGORIES:Conferences - Seminars
DESCRIPTION:Francesco Aquilante (University of Geneva)\nThe theoretical st
 udy of realistic systems of interest in life sciences or nanotechnology is
  possible only if the contrasting goals of high accuracy and low computati
 onal costs are met. Despite its success and increased popularity\, DFT fai
 ls at times in the ultimate goal of being a predictive tool. For this reas
 on\, development of alternative electron correlation methods is still a ve
 ry active area of research in Quantum Chemistry. This talk starts with an 
 overview on some of the computational techniques developed around the para
 digm of multiconfigurational WFT. Several key elements are discussed. Firs
 t\, how such methods can be useful for the study of strong correlation in 
 molecules. Second\, the way we can build robust multiscale approaches on t
 op of WFT in order to dissect electron correlation effects into components
  of different characteristic length-scale. The talk will end with a presen
 tation of some ideas aimed at the design of a new class of DFT functionals
  with the help of information from WFT.\n\nAbout the speaker — Francesc
 o Aquilante holds a PhD in theoretical chemistry from Lund University with
  a thesis on the development of the so-called ab initio Density Fitting 
 from Cholesky Decomposition approximation.After a postdoctoral stay at Gen
 eva University\, he became an independent researcher at Uppsala University
  and then obtained a grant from the Italian Research Ministry to carry on 
 his work at the University of Bologna. He is now completing a second resea
 rch stay at Geneva University. One of the major contributors to the MOLCAS
  quantum chemistry software\, his expertise spans from multiscale techniqu
 es for excited state calculations to the treatment of strong correlation i
 n molecules through electron correlation methods and novel density functio
 nal approximations.
LOCATION:MED 2 1124 https://plan.epfl.ch/?room=MED21124
STATUS:CONFIRMED
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