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SUMMARY:Correlation and Collaboration: using model results to design funct
 ionals - Professor Lucia Reining\, ETSF Palaiseau
DTSTART:20240228T143000Z
DTEND:20240228T153000Z
UID:TALK209578@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:The use of functionals of compact quantities\, such as Green
 ’s functions\, the one-body reduced density matrix\, or the density\, is
  a powerful alternative to wavefunction-based methods. In this talk\, we w
 ill start from general strategies that are common to different approaches 
 relying on functionals\, briefly discussing ideas and major concepts. We w
 ill investigate the difficulties of finding good approximations\, and high
 light some strategies for improvement that allow us to consider Density Fu
 nctional Theory\, Many-Body Perturbation Theory\, and Dynamical Mean Field
  Theory on the same footing.  \nIn particular\, we will concentrate on the
  way in which models make first principles electronic structure calculatio
 ns feasible. This relies on powerful methods\, including wavefunction-base
 d ones\, to provide benchmarks1\, and to solve the models. One of the most
  prominent models is the homogeneous electron gas\, whose spectroscopic pr
 operties still have to be explored. We will illustrate this point by discu
 ssing electron-hole interaction effects in the low-density regime2\, compa
 ring to the more familiar excitonic effects in semiconductors and insulato
 rs3. We will then discuss how one may use models in a well defined and sys
 tematic way4\,5\, in order to design new classes of functionals. \n\nRefer
 ences\n1.	A. Aouina\, M. Gatti\, S. Chen\, S. Zhang\, and L. Reining\, Phy
 s. Rev. B 107\, 195123 (2023)\n2.	J. Koskelo\, L. Reining and M. Gatti\, h
 ttps://arxiv.org/abs/2301.00474 \n3.	V. Gorelov\, L. Reining\, M. Feneberg
 \, et al.\, npj Comput Mater 8\, 94 (2022)\n4.	M. Vanzini\, A. Aouina\, M.
  Panholzer\, M. Gatti\, and L. Reining\,  npj Comput Mater 2022\, 8\, 98 \
 n5.	A. Aouina\, M. Gatti\, and L. Reining\,  Faraday Discussions 2020\, 22
 4\, 27
LOCATION:Unilever Lecture Theatre\, Yusuf Hamied Department of Chemistry
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