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Programme scientifiqueLa conférence "Theoretical Studies of Magnetic Systems" débutera le mercredi 13 juin à midi par un buffet de bienvenue.
Schedule
Wednesday 13th
12h00- 13h45 Welcome buffet.
13h45- 14h00 Welcome from the organizers and the local Academy
14h00- 15h00 Talal Mallah : the point of view of experimentalists
15h00- 15h35 Eliseo Ruiz:Room Temperature Magnetoresistance in Single-Molecule Metalloporphyrin-Based Device
15h35- 16h10 Ria Broer:Non-Orthogonal Configuration Interaction for the Study of Coupled Spin Transitions
16h10- 16h30 Coffee break
16h30- 17h05 Coen de Graaf:Second-order spin-orbit coupling through effective Hamiltonian theory
17h05- 17h40 Boris le Guennic : Hybrid organic-inorganic magnetic systems
17h40- 18h15 Mazayoshi Nakano: Nonlinear Optical Properties of Open-Shell Molecular Systems: Relationships between Hyperpolarizability, Open-Shell Character, and Spin Multiplicity
Thursday14th Morning
8h30- 9h05 Benoit Champagne: On the Relationships between Diradical/Multiradical Characters, (Non)Linear Optical Properties, and Magnetic Criteria of Aromaticity : a Theoretical Perspective
9h05- 9h40 Vincent Robert : Electron Transport Through Spin Crossover Junction
9h40- 10h15 Mihail Atanasov: Spin-phonon couplings in transition metal complexes with slow magnetic relaxation. Spectroscopic and computational studies
10h15- 10h35 Coffee Break
10h.35-11h00 QuanPhung: Dinuclear Iron(II) Spin Crossover Compounds: A DMRG-CASPT2 Study 11h00-12h00 : Round Table around the new challenges from experiment
Thursday14th Afternoon
14h00- 15h00 Garnet Chan: Review on methods for strongly correlated systems
15h00- 15h35 Haibo Ma: Wavefunction Analysis and Quantum Dynamics for Density Matrix Renormalization Group
15h35- 16h00 Emmanuel Giner: Interplay of electronic correlation and metal-ligand delocalization in the spectroscopy of planar Cu 2+ compounds
16h00- 16h30 Coffee break
16h30- 17h05 Nicolas Ferré: Chemical tuning of magnetic exchange couplings with BS-DFT calculations
17h05- 17h40 Takeshi Yanai: DMRG-based Multistate Multireference Perturbation Theory
17h40- 18h05 Grégoire David : A simple and effective perturbation approach of the spin polarization in unrestricted calculations
18h05- 19h30 Poster session
Visit of Bemberg museum
Friday 15th Morning
9h00- 9h35 Frank Neese: Recent developments in multireference wavefunction methods
9h35- 10h00 Vijay Gopal Chilkury: Tools for the extraction of simple model Hamiltonians: Application to Iron-Sulfur molecules
10h00- 10h30 Coffee Break
10h30- 11h05 Gustavo Scuseria: Symmetry, degeneracy, and strong correlation: Merging coupled cluster theory with symmetry restoration methods
11h05- 11h40 Anna Krylov: Electronic structure of single-molecule magnets: Lessons from theoretical studies of binuclear copper diradicals
11h40- 12h15 Christof van Wullen: Spin-Orbit CI for multinuclear TM complexes. I. Implementation, Parallelization and Benchmark of a new Spin-Orbit CI program
Friday 15th Afternoon
14h00- 15h00 Round table about methodological challenges
15h00- 15h35 Karen Fink: Spin-Orbit CI for multinuclear TM complexes. II. Zero field splitting and magnetic properties
15h35- 16h00 Merce Deumal: On the importance of the models for modeling magnetism
16h00- 16h30 Coffee break
16h30- 17h05 Nicolas Suaud: Study of magnetic anisotropy in 3d metal complexes from wave function calculations
17h05- 17h30 Daniel Aravena: Description of quantum tunneling rates in single molecule magnets from multireference ab initio calculations
17h30- 17h55 Hongsheng Liu: Bulk and (001) surface Fe3O4: electronic properties and water adsorption
17h55- 18h05 Frederic Gendron: Characterization of Magnetic Properties using Circularly Polarized Light
Conference dinner
Saturday 16th
9h00- 9h35 Carmen Calzado: Hybrid organic-inorganic magnetic systems
9h35- 10h10 Gopalan Rajaraman: In Silico Design of Lanthanide Based Single Molecule Magnets: Are we there yet?
10h10- 10h30 Coffee Break
10h30- 11h05 Hélène Bolvin: Zero-field splitting within an orbital perspective
11h05- 11h30 Willem Van der Heuwel: Theoretical investigation of zero-field splitting in Gd(III) complexes
11h30- 11h55 Nicola Gaston : Transition Metal Superatoms as Building Blocks of Magnetic Materials
11h55- 12h15 Concluding remarks
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Les conférences invitées durent 30 minutes, questions comprises.
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