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SUMMARY:Advances in realistic materials modeling with the DFT+DMFT approac
 h - Sophie Beck\, Flatiron institute\, USA
DTSTART:20231023T133000Z
DTEND:20231023T140000Z
UID:TALK207340@talks.cam.ac.uk
CONTACT:Dr Sun-Woo Kim
DESCRIPTION:The use of density functional theory (DFT) and dynamical mean 
 field theory (DMFT) has proven successful as a combined approach for elect
 ronic structure calculations of strongly correlated materials. In this tal
 k\, I will give a brief overview of the computational approach in practice
 \, and will discuss recent advancements and practical applications of mate
 rial-realistic calculations focusing on the Hund's metal Sr2RuO4.\nOne exa
 mple is the exploration of the electronic Raman response\, which we calcul
 ated within the effective mass approximation. Our analysis of the Raman re
 sponses in the B1g and B2g channel offers a novel interpretation of the or
 bital dichotomy observed experimentally\, and points to important finite-f
 requency interband nesting.\nFurthermore\, I will discuss advances in over
 coming numerical challenges associated with the DMFT embedding\, focusing 
 on our recent improvements in computing standard Brillouin zone integrals\
 , often limited in resolution due to increasing numerical complexity for l
 ower temperature and scattering rates. I will present our software package
  solid_dmft\, a flagship DFT+DMFT implementation within the TRIQS software
  library. This tool has been developed with the aim of simplifying DFT+DMF
 T calculations\, making them more accessible to researchers in the field.
LOCATION:Zoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHpt
 UXlRSkppQT09
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