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DTSTART;TZID=Europe/Paris:20241107T140000
DTEND;TZID=Europe/Paris:20241107T170000
DTSTAMP:20260413T183334
CREATED:20241028T122300Z
LAST-MODIFIED:20241030T073527Z
UID:11109-1730988000-1730998800@fermi.univ-tlse3.fr
SUMMARY:Modélisation d'agrégats d'hydrocarbures aromatiques polycycliques et d'eau : croissance et dissociation.  - (Héloïse Leboucher  / LCPQ / Thèse). - 7/11/2024\, 14H00
DESCRIPTION:Soutenance de thèse \nHéloïse Leboucher   LCPQ\, Salle de conférence\, 3R4 \nSummary:\nPolycyclic aromatic hydrocarbons (PAHs) are a family of molecules that present several research interests\, especially in astrochemistry. Interdisciplinary studies between experiment\, theory and astronomic observations are mandatory to gain insights into the physical and chemical processes in which they are involved. New observations made by the James Webb Space Telescope (JWST) reveal that PAHs and water are present in the same interstellar region. Thus\, this thesis focuses on the theoretical study of mixed PAH-water clusters\, where the PAH of interest is the pyrene (C16H10). It addresses two main issues: (i) their structural\, energetic and spectroscopic properties whether the systems are neutral or charged\, and (ii) their growth and dissociation processes in the protonated case. To handle these large and complex systems and be able to run intensive simulations\, the chosen method for the electronic structure calculations is the Density Functional based Tight-Binding method (DFTB)\, as implemented in the deMonNano code. This thesis work provides new and relevant molecular data that should contribute to improving the description of gas-grain interactions and be used to feed astrophysical models. \nJury composition: \n\nCéline Toubin (Université de Lille)\nCyril Falvo (Université Paris Saclay)\nLudovic Biennier (Université de Rennes)\nSabine Morisset (Université Paris Saclay)\nChristine Joblin (Université de Toulouse)\nAude Simon (Université de Toulouse)\nMathias Rapacioli (Université de Toulouse)\n\n  \n\n \n \n 
URL:https://fermi.univ-tlse3.fr/event/modelisation-dagregats-dhydrocarbures-aromatiques-polycycliques-et-deau-croissance-et-dissociation-heloise-leboucher-lcpq-these-7-11-2024-14h00/
LOCATION:Salle de conférence\, Bâtiment 3R4
CATEGORIES:Events,HDR / Thesis,LCPQ
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DTSTART;TZID=Europe/Paris:20241128T140000
DTEND;TZID=Europe/Paris:20241128T153000
DTSTAMP:20260413T183334
CREATED:20241124T081906Z
LAST-MODIFIED:20241126T082005Z
UID:11183-1732802400-1732807800@fermi.univ-tlse3.fr
SUMMARY:Magnetic fluctuations in strongly correlated systems: from toy models to realistic materials simulations. - (Maria Chatzieleftheriou / LCPQ/ Séminaire). - 28/11/2024\, 14H00
DESCRIPTION:Séminaire LCPQ \nMaria Chatzieleftheriou\,  Institute for Theoretical Physics\, Goethe University Frankfurt\, Germany \nSummary:\nStrongly correlated electronic systems exhibit intriguing properties and highly complex phase diagrams\, including metal-to-insulator transitions\, magnetic/charge orderings and the field’s holy grail: high temperature superconductivity. Their theoretical description is very challenging and various many-body methods have been developed to this direction. I will present results using state-of-the-art numerical techniques that allow for an accurate description of both strong local electronic correlations and spatial fluctuations. I will discuss the application of this approach on the study of a simple model\, relevant for a series of materials\, where we have analyzed the interplay of Mott physics and magnetic fluctuations. We have identified the Slater and Heisenberg regimes in the phase diagram\, which are separated by a crossover region of competing spatial and local electronic correlations. This bridging of the two limits (the spin-fluctuation dominated Slater regime at weak coupling and the Mott insulator at strong-coupling) had been a key missing ingredient to our understanding of metal-insulator transitions in real materials. I will\, moreover\, present results of a recent work on the perovskite Sr2RuO4 compound\, where we have performed realistic calculations and have accurately reproduced the experimentally estimated magnetic susceptibility\, resolving a long-standing discrepancy\, in the community\, between theory and experiment.
URL:https://fermi.univ-tlse3.fr/event/magnetic-fluctuations-in-strongly-correlated-systems-from-toy-models-to-realistic-materials-simulations-maria-chatzieleftheriou-lcpq-seminaire-28-11-2024-14h00/
LOCATION:Salle de conférence\, Bâtiment 3R4
CATEGORIES:Events,LCPQ,Seminars
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