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BEGIN:VEVENT
DTSTAMP:20240301T120346Z
UID:https://www.mpsd.mpg.de/events/7763/42300
DTSTART:20161130T100000Z
DTEND:20161130T110000Z
CLASS:PUBLIC
CREATED:20161124T131114Z
DESCRIPTION:Phenomena that are connected to quantum mechanics\, such as mag
netism\, transport\, and the effect of impurity atoms and disorder\, and t
heir relation to material design and energy needs are important for almost
every branch of the industry. Density functional theory (DFT) was success
ful at making accurate Predictions for many materials\, in particular comp
ounds which have a metallic behaviour. DFT combines high accuracy and mode
rate computational cost\, but the computational effort of performing calcu
lations with conventional DFT approaches is still non negligible and scale
s with the cube of the number of atoms. A recent optimised implementation
of DFT was however shown to scale linearly with the number of atoms (ONETE
P)\, and opened the route to large scale DFT calculations for molecules an
d nano-structures. Nonetheless\, one bottleneck of DFT and ONETEP\, is tha
t it fails at describing well some of the compounds where strong correlati
ons are present\, in particular because the computational scheme has to ca
pture both the band-like character of the uncorrelated part of the compoun
d and the Mott-like features emerging from the local strongly correlated c
entres. A recent progress has been made in this direction by the dynamical
mean-field theory (DMFT)\, that allows to describe the two limits (metal
and insulator) in a remarkable precise way when combined with DFT. The ONE
TEP+DMFT implementation and strategies to overcome the main bottlenecks of
this type of calculations will be discussed\, and its applications illust
rated by a few case of studies\, such as the role of quantum entanglement
in Myoglobin and heme systems.\nVortragende(r): Cedric Weber
LAST-MODIFIED:20161124T131114Z
LOCATION:CFEL (Bldg. 99)\, Raum: Seminar Room IV\, O1.111
ORGANIZER:Angel Rubio
SUMMARY:MPSD Seminar: Cedric Weber - Many body effects in transition metal
molecular systems
URL:https://www.mpsd.mpg.de/events/7763/42300
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