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SUMMARY:Addressing correlated materials with dynamical functionals - Tomma
 so Chiarotti\, Caltech
DTSTART:20250224T143000Z
DTEND:20250224T150000Z
UID:TALK228154@talks.cam.ac.uk
CONTACT:Dr Sun-Woo Kim
DESCRIPTION:Electronic correlations play a central role in determining the
  ground state and response properties of many functional materials - rangi
 ng from Mott-Hubbard insulators to high-Tc superconductors and 2D material
 s. While density-functional theory (DFT) has been the workhorse for first-
 principles calculations for more than three decades\, these complex materi
 als elude a DFT description\, both for practical and conceptual reasons. D
 ynamical frameworks\, where frequency-dependent self-energies appear\, as 
 in many-body perturbation theory (MBPT) or dynamical mean-field theory (DM
 FT)\, provide a formally grounded approach to tackle excitations and elect
 ronic correlations.\n\nHere\, I discuss an alternative framework based on 
 dynamical potentials\, where a local and dynamical Hubbard functional is d
 eveloped to address both spectral and thermodynamic properties in the pres
 ence of correlations. Such an approach is made possible by a computational
  framework we introduced - the algorithmic-inversion method on sum-over-po
 les - that supports dynamical formulations and their implementation into c
 omputer codes. With the theory\, we obtain fully self-consistent results f
 or thermodynamics and spectral properties in the paradigmatic correlated s
 olid SrVO3\, showing close agreement to the experiments. In addition\, we 
 study four Mott-Hubbard/charge-transfer transition-metal monoxides\, highl
 ighting the accuracy of the present approach against state-of-the art calc
 ulations and experiments.
LOCATION:zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09
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