Programme scientifique

La conférence "Theoretical Studies of Magnetic Systems" débutera le mercredi 13 juin à midi par un buffet de bienvenue.




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





1  Les conférences invitées durent 30 minutes, questions comprises.

2 Les courtes présentations sélectionnées durent 15 minutes, questions comprises. 

3  Les présentations d'affiches flash sélectionnées dureront 3 minutes. Les questions seront discutées devant l'affiche.


Personnes connectées : 1