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DTSTART;TZID=Europe/Paris:20251202T100000
DTEND;TZID=Europe/Paris:20251202T130000
DTSTAMP:20260408T154916
CREATED:20251130T094127Z
LAST-MODIFIED:20251208T094537Z
UID:11812-1764669600-1764680400@fermi.univ-tlse3.fr
SUMMARY:Liens microstructure-propriétés mécaniques dans des alliages d’aluminium anciens collectés sur des avions de la Seconde Guerre mondiale – Rôle du nano-alliage. - (Agathe Duclos / CEMES / These). - 2/12/2025\, 10H00
DESCRIPTION:Soutenance de thèse \nAgathe Duclos\, Salle de conférence du CEMES \nCompositition du jury: \n\n\n\n\n\n\nMme Sophie CAZOTTES– Rapporteure\,INSA Lyon\nM. François MIRAMBET – Rapporteur\, Ministère de la Culture\nM. Jean-Marc OLIVIER\, – Examinateur\, Université de Toulouse\nM. Yannick BALCAEN – Invité\, Toulouse INP – ENI Tarbes\nMme Magali BRUNET – Directrice de thèse\, CEMES – CNRS\nM. Benoît Malard – Co-directeur de thèse\, Toulouse INP – ENSIACET
URL:https://fermi.univ-tlse3.fr/event/liens-microstructure-proprietes-mecaniques-dans-des-alliages-daluminium-anciens-collectes-sur-des-avions-de-la-seconde-guerre-mondiale-role-du-nano-alliage-agathe-duclos-cemes/
LOCATION:salle de conférence du CEMES\, CEMES - 29\, rue Jeanne Marvig BP 94347\, Toulouse\, 31055\, France
CATEGORIES:CEMES,Events,HDR / Thesis
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/Paris:20251205T140000
DTEND;TZID=Europe/Paris:20251205T170000
DTSTAMP:20260408T154916
CREATED:20251128T081933Z
LAST-MODIFIED:20251201T082035Z
UID:11789-1764943200-1764954000@fermi.univ-tlse3.fr
SUMMARY:Highly Accurate Molecular Properties using High-Order Relativistic Coupled Cluster Theory. - (Gabriele FABBRO / LCPQ / Thèse). - 5/12/2025\, 14H
DESCRIPTION:PhD Defence \nGabriele FABBRO\, LCPQ\, Seminar room\, Bat. 3R4 \nAbstract :\nHeavy atoms present formidable theoretical challenges\, arising from the interplay of relativistic motion of inner electrons\, quantum electrodynamics (QED) effects\, and strong electron correlation. The HAMP-vQED (Highly Accurate Molecular Properties using variational Quantum Electrodynamics) project tackles these challenges by providing a unified computational framework that simultaneously incorporates relativistic\, QED\, and correlation effects\, enabling highly accurate predictions of molecular properties. Among these effects\, this thesis focuses on the accurate treatment of electron correlation. To achieve this\, the Coupled-Cluster (CC) method has been adopted as the primary computational approach\, due to its high accuracy and systematic improvability. However\, extending CC methods to higher excitation levels\, such as triple\, quadruple\, or beyond\, makes the derivation of the corresponding working equations extremely complex and prone to errors. These challenges can be effectively addressed through the development of automated equation generators\, such as the tenpi toolchain\, developed within the HAMP-vQED project. The primary goal of this thesis has therefore been the implementation of analytical first derivatives of the CC energy at arbitrary excitation levels using the tenpi toolchain. To do that\, following the Lagrangian formalism\, we derived and implemented the Λ-equations and the corresponding one-body density matrices for high-level order of theory. This enabled the calculation of molecular properties at the CCSDT and CCSDTQ levels within the DIRAC program package.\nThe molecular property that we have primarily investigated in this thesis is the electric field gradient (EFG) evaluated at the nuclear positions. For nuclei possessing a nuclear quadrupole moment (NQM)\, the latter couples to the EFG\, and their interaction is quantified by the nuclear quadrupole coupling constant (NQCC). Accurate values of NQM can be extracted from experimentally determined NQCCs combined with high-level quantum-chemical calculations of the EFG. For heavy atoms\, the EFG is highly sensitive to both electron correlation and relativistic effects\, making it a particularly appealing property in the context of this thesis. In addition to these electronic-structure contributions\, the accurate prediction of molecular properties also requires the inclusion of rovibrational corrections\, which arise from the fact that molecules rotate and vibrate around their equilibrium geometry. Within this thesis\, these contributions have been derived and implemented for diatomic molecules in order to enhance the agreement between theory and experiment. Beyond its connection to the nuclear quadrupole moment\, the EFG also encodes chemically relevant information\, particularly regarding the nature of chemical bonding. This aspect is emphasized in the Dailey-Townes model\, which assumes that the dominant contribution to the EFG arises from valence p shells. However\, this model neglects the role of partially occupied d and f shells\, relativistic effects\, and core-polarization contributions. Part of this thesis has been devoted to critically assessing and refining this model in order to provide a more complete and accurate description of the chemical factors influencing the EFG.. \nSupervisor :\nTrond SAUE \nCommittee :\n• Mr Robert BERGER\, Reviewer\, Philipps-Universität Marburg\n• Ms Stella STOPKOWICZ\, Reviewer\, Universität des Saarlandes\n• Ms Pina ROMANIELLO\, Examiner\, Université de Toulouse\n• Mr Andre Severo Pereira GOMES\, Examiner\, Institut Universitaire de Technologie de Lille\n• Mr Trond SAUE\, Thesis Director\, Université de Toulouse \n\n \n \n 
URL:https://fermi.univ-tlse3.fr/event/highly-accurate-molecular-properties-using-high-order-relativistic-coupled-cluster-theory-gabriele-fabbro-lcpq-these-5-12-2025-14h/
LOCATION:Salle de conférence\, Bâtiment 3R4
CATEGORIES:Events,HDR / Thesis,LCPQ
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/Paris:20251212T093000
DTEND;TZID=Europe/Paris:20251212T123000
DTSTAMP:20260408T154916
CREATED:20251203T083738Z
LAST-MODIFIED:20251208T083900Z
UID:11792-1765531800-1765542600@fermi.univ-tlse3.fr
SUMMARY:Isotropic and anisotropic magnetic interactions and their manipulation by the electric field : from the mononuclear complex to the Herbertsmithite material. - (HEULLY-ALARY Flaurent / LCPQ / Thèse). - 12/12/2025\, 9H30
DESCRIPTION:PhD Defence \nHEULLY-ALARY Flaurent\, LCPQ\, Seminar room\, Bat. 3R4 \nAbstract :\nThis thesis is part of the ongoing effort to understand and control the magnetic properties of molecular materials\, whose growing interest arises from their potential applications in information storage\, spintronics\, and quantum computing. Using ab initio approaches based on wavefunction theory and density functional theory\, it explores isotropic and anisotropic magnetic interactions in systems ranging from mononuclear complexes to strongly correlated materials such as Herbertsmithite. The general objective is to determine how the nature of the orbitals\, the spin–orbit coupling\, and external perturbations\, particularly electric fields\, affect the effective parameters describing magnetic behavior. The study relies on the analysis of the electronic wavefunction\, obtained through advanced numerical methods\, in order to establish a direct connection between the electronic structure and measurable spin quantities. Mononuclear complexes provide a privileged framework for the analysis of spin–orbit coupling and magnetic anisotropy. Their finite size allows a complete description of the system and direct comparison with experimental data. This work investigates how the ligand field symmetry\, electronic configuration\, and spin-orbit coupling determine the magnitude and nature of anisotropy. Two main aspects are developed: the influence of first-order spin–orbit coupling on the parameters of the Zero-Field Splitting model\, and the possibility of modulating these parameters through an external electric field\, opening the way toward magnetoelectric control of spin states. The study is then extended to polynuclear systems and model materials\, where exchange interactions become dominant. A detailed analysis is proposed to identify the mechanisms underlying these isotropic and anisotropic exchange interactions and to evaluate their evolution under the influence of first-order spin–orbit coupling and applied electric field. Finally\, the application of this methodology to a real system\, Herbertsmithite\, ZnCu₃(OH)₆Cl₂\, makes it possible to address the physics of quantum spin liquids. In this kagome material\, geometric frustration prevents the establishment of magnetic order\, leading to a quantum disordered state. Density functional theory calculations combined with multireference embedded fragment approaches were used to determine the isotropic and anisotropic interactions identified as responsible for this behavior\, illustrating the ability of ab initio methods to describe correlated quantum systems from their local electronic structure. This work contributes to the development of a rigorous methodology for understanding magnetic anisotropies through a detailed electronic description. By bridging quantum chemistry and the physics of correlated magnetism\, it provides a unified framework for modeling spin interactions and open the way for the rational design of molecular systems and quantum materials with magnetic properties controlled by external perturbations. \nSupervisors : \n\nNathalie Guihéry\nNicolas Suaud\n\n\n \n \n 
URL:https://fermi.univ-tlse3.fr/event/isotropic-and-anisotropic-magnetic-interactions-and-their-manipulation-by-the-electric-field-from-the-mononuclear-complex-to-the-herbertsmithite-material-heully-alary-flaurent-lcpq-these/
LOCATION:Salle de conférence\, Bâtiment 3R4
CATEGORIES:Events,HDR / Thesis,LCPQ
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