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DTSTART;TZID=Europe/Paris:20241024T140000
DTEND;TZID=Europe/Paris:20241024T170000
DTSTAMP:20260413T223715
CREATED:20241024T074043Z
LAST-MODIFIED:20241024T111739Z
UID:11040-1729778400-1729789200@fermi.univ-tlse3.fr
SUMMARY:Vers une description précise des matériaux spin-orbite fortement corrélés: des modèles aux premiers calculs layered-dmft pour ba2iro4\, sr2iro4 et ba2rho4. - (Léo Gaspard / LCPQ / Thesis). - 24/10/2024\, 14H
DESCRIPTION:Soutenance de thèse \nLéo Gaspard\, LCPQ\, Salle de Conférence FeRMI 3R4 \nAbstract:\nThe interest in spin-orbit correlated materials dates back to 1994 when Strontium Ruthenate Sr2RuO4 was shown to exhibit a superconductive behavior. This discovery reignited the interest of the scientific community toward Ruthenates\, but also toward Iridates which share a similar crystallographic structure. Moreover\, in the valence bands of Iridates\, the bandwidth\, the Coulomb interaction and the spin-orbit interaction are all within the same order of magnitude\, forcing their theoretical studies to consider these three effects on an equal footing. In this thesis\, we study the electronic structure of Ba2IrO4\, Sr2IrO4 and Ba2RhO4 . We carefully examine the parametrization and  of the models that describe their low-energy spectrum and their resolution using Dynamical Mean Field Theory (DMFT).\nWe first present a downfolding procedure that allows to build physically relevant models for correlated materials and apply it to the aforementioned materials. We then perform the first five-band DMFT calculations on these materials\, showing that the effect of the correlation on the eg bands of these systems is simply a Hartree shift. Finally\, we devise a new method that we call layered-DMFT (L-DMFT)\, which allows to split the correlated space of the five-band model in a part that we treat with a high-precision method and a part that is treated at the mean-field level. We show that this new method yields qualitatively and quantitatively the same results as the complete DMFT method\, while making the calculations up to a hundred times faster. \n\n \n \n 
URL:https://fermi.univ-tlse3.fr/event/vers-une-description-precise-des-materiaux-spin-orbite-fortement-correles-des-modeles-aux-premiers-calculs-layered-dmft-pour-ba2iro4-sr2iro4-et-ba2rho4-leo-gaspard-lcpq-thesis-24-10-2024/
LOCATION:Salle de conférence\, Bâtiment 3R4
CATEGORIES:Events,HDR / Thesis,LCPQ
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DTSTART;TZID=Europe/Paris:20241029T090000
DTEND;TZID=Europe/Paris:20241029T120000
DTSTAMP:20260413T223715
CREATED:20241022T111617Z
LAST-MODIFIED:20241024T111757Z
UID:11107-1730192400-1730203200@fermi.univ-tlse3.fr
SUMMARY:Highly Accurate Computational Strategies for Molecular Electronic States.  - (Yann Damour  / LCPQ / Thèse). - 29/10/2024\, 9H00
DESCRIPTION:Soutenance de thèse \nYann Damour    LCPQ\, Salle de conférence\, 3R4 \nSummary:\nMolecules play an important role in ourlives by surrounding us and participating in a multitude of processes. Most of these processes can be studied experimentally. However\, obstacles can be encountered\, such as the complexity or timescale of the process of interest\, the experimental conditions and their elevated cost\, the presence of dangerous chemicals\, and so on. Theoretical chemistry offers a solution to these problems through numerical simulations. Unfortunately\, the accuracy of these simulations is limited by computational capabilities. This requires approximations to be made\, which can reduce the quality of the obtained results unless managed carefully. Therefore\, reliable reference values are essential for benchmarking these simulations. In this context\, this thesis aims to develop highly-accurate theoretical methods for providing reference values\, focusing on wave function methods such as selected configuration interaction and coupled cluster.\nWe explore different theoretical approaches and various kinds of molecular electronic states. We start with the ground state of medium-sized molecules described with orbital optimized selected configuration interaction (SCI)\, followed by the study of molecular properties of ground and excited states\, also using SCI. Then\, we delve into the continuum with an adaptation of SCI for electronic resonances. After that\, we study the performance of approximate coupled cluster methods with a state-specific approach to compute excitation energies\, before finally proposing a stochastic approach to CCSD(T)\, the gold standard method of quantum chemistry. \n\n \n \n 
URL:https://fermi.univ-tlse3.fr/event/highly-accurate-computational-strategies-for-molecular-electronic-states-yann-damour-lcpq-these-29-10-2024-9h00/
LOCATION:Salle de conférence\, Bâtiment 3R4
CATEGORIES:Events,HDR / Thesis,LCPQ
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