GDR Meeting 2013 Program

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See list of participants.

See practical informations.

Download printable program (French version)

Schedule

Wednesday 27 November Jussieu campus, Esclangon building, Amphi Durand	Thursday 28 November Jussieu campus, Esclangon building, Amphi Durand	Friday 29 November Jussieu campus, Esclangon building, Amphi Durand
8:30-9:00 Registration
Chair: Andreas Savin 9:00-10:30 Evert Jan Baerends	Chair: Julien Toulouse 9:00-9:25 Jean-Paul Malrieu 9:25-9:50 Emmanuel Giner 9:50-10:15 Mario Dagrada	Chair: Paola Nava 9:00-9:25 Matthieu Saubanère 9:25-9:50 Andre Gomes 9:50-10:15 Antoine Marion
10:30-10:45 Coffee break	10:30-10:45 Coffee break	10:30-10:45 Coffee break
Chair: Michel Caffarel 10:45-12:15 Garnet Chan	Chair: Carlo Adamo 10:45-11:10 Daniel Borgis 11:10-11:35 Noura Khemiri 11:35-12:00 Asma Marzouk	Chair: Michele Casula 10:45-11:10 Bernard Amadon 11:10-11:35 Thomas Ayral 11:35-12:00 Giovanna Lani 12:00-12:25 Gabriel Labaigt
12:15-14:15 Lunch: Buffet (Esclangon cellars)	12:00-14:00 Lunch: L'ardoise (Jussieu, Tower 25) (Meeting of GDR office during lunch)
Chair: Chantal Daniel 14:15-15:45 Jürgen Gauss	Chair: Emmanuel Fromager 14:00-14:25 Dario Rocca 14:25-14:50 Bastien Mussard 14:50-15:15 Elisa Rebolini
15:45-16:00 Coffee break	15:15-17:00 Posters + coffee (Esclangon cellars)
Chair: Peter Reinhardt 16:00-17:30 Christian Ochsenfeld	Chair: Nadia Ben Amor 17:00-17:25 Alexandrina Stoyanova 17:25-17:50 Odile Franck 17:50-18:15 Lucas Baguet
19:30 Dinner at La Coupole (registration compulsory)

Program

Download printable program (French version)

Overview lectures (Wednesday)

• Evert Jan Baerends (Amsterdam Netherlands & Pohang South Korea), Perspectives on density-functional theory and density-matrix functional theory VIDEO
• Garnet Chan (Princeton USA), Perspectives on strongly correlated electrons VIDEO
• Jürgen Gauss (Mainz Germany), Perspectives on coupled-cluster methods PDF
• Christian Ochsenfeld (Munich Germany), Perspectives on correlated linear-scaling methods VIDEO

Short presentations (Thursday and Friday)

• Jean-Paul Malrieu (Toulouse), A multi-state multi-reference coupled cluster formalism PDF
• Emmanuel Giner (Toulouse), Fonctions d’onde multi-déterminantales sélectionnées pour les calculs Monte Carlo quantique
• Mario Dagrada (IMPMC Paris), Quantum Monte Carlo study of protonated water dimer PDF
• Daniel Borgis (ENS Paris), Liens entre DFT quantique et classique et le problème de la corrélation en DFT classique PDF
• Noura Khemiri (Carthage Tunisie), Etude DFT et multi configurationelle de la spectroscopie et de la fragmentation du cation de la benzophénone
• Asma Marzouk (LADIR Paris), L'approche Broken Symmetry dans le formalisme UDFT : prise en compte de la corrélation statique PDF
• Dario Rocca (CRM2 Nancy), Random-phase approximation correlation energies from Lanczos chains and an optimal basis set: Theory and applications to the benzene dimer PDF
• Bastien Mussard (CRM2 Nancy), Analytical gradients of random phase approximation correlation energies in range-separated-hybrid context: Theory and implementation PDF
• Elisa Rebolini (LCT Paris), Noyau de corrélation Bethe-Salpeter dépendant de la fréquence pour le calcul des énergies d’excitation en TDDFT
• Alexandrina Stoyanova (Strasbourg / Dresden Germany), On the combination of range-separated density-functional perturbation theory with optimized effective potential techniques
• Odile Franck (Strasbourg / LCT Paris), Connexion adiabatique généralisée pour un ensemble d’états excités partiellement occupés : exemple de H2
• Lucas Baguet (LPTMC Paris), Diagramme de phase Hartree-Fock du gaz d'électrons homogène à 2 et 3 dimensions PDF
• Matthieu Saubanère (Kassel Germany / Montpellier), Numerical correlation-energy functional for lattice density-functional theory: A systematic approach to the ground-state properties of strongly correlated systems
• Andre Gomes (Lille), Towards systematically improvable models for heavy elements in condensed phase with frozen density embedding PDF
• Antoine Marion (SRSMC Nancy), An improved description of solute-solvent interactions for semiempirical (NDDO) Born-Oppenheimer molecular dynamics of biomolecular systems
• Bernard Amadon (CEA Paris), Calculation of screened coulomb interaction in strongly correlated f electron solids
• Thomas Ayral (Ecole Polytechnique/CEA Paris), Local and nonlocal correlations in strongly correlated systems: Insights into two-dimensional systems of adatoms on surfaces from self-consistently combined GW and dynamical mean field theory PDF
• Giovanna Lani (Ecole Polytechnique Paris / Jülich Germany), Determination of the One-particle Green's Function: Freedom and Constraints PDF
• Vita Ilakovac (LCPMR Paris), Spins and charges in Sr14Cu24O41 Annulé
• Gabriel Labaigt (LCPMR Paris), Close coupling CI-approach of atomic and molecular collisions: new perspectives on inner-shell processes in H+ - Li PDF

Posters (Thursday)

• Roland Assaraf, Échantillonnage corrélé sans poids: calculer des propriétés en QMC avec des fluctuations statistiques indépendantes de la taille du système
• Silke Biermann, Dynamical screening in correlated materials: recent progress in combined many-body perturbation theory and dynamical mean field theory
• Marie-Laure Bonnet, Vibrational spectroscopy with DFTB-MD in the gas phase: is it acurate enough in comparison to DFT-MD?
• Alex Borgoo, S. Knecht, A. Savin, T. Helgaker et A Teale, Adiabatic connection for ensemble energies: An alternative route to excitation energies
• Roberto Álvarez Boto, J. Contreras-García, E. R. Johnson, S. Keinan, D. Beratan, W. Yang, NCIPLOT: a program for revealing non covalent interactions
• Nicolas Devaux, M. Casula, Étude de nouvelles phases du cérium, un pas vers l'élaboration de nouveaux matériaux plastiques et métalliques
• Nicolas Dupuy, M. Casula, F. Mauri, S. Bouaouli, Anthracène : géométrie et énergétique par méthodes Monte Carlo Quantique
• Ion Errea, M. Calandra, F. Mauri, Anharmonic free energies and vibrational frequencies from the stochastic self-consistent harmonic approximation
• Isabelle Fourré, E. Alvarez, P. Chaquin, Carbon-helium bond in some small organic molecules: Structures, stabilities, and topological analyses (AIM, ELF)
• Stéphane Humbel, Délocalisation électronique et projection de fonction d'onde
• Noura Khemiri, S. Ayadi, M. Abderrabba, Theoretical study of substitution to α,β-unsaturated carbonylcompounds: Michael addition
• Oleksandr Kurakevych, Y. Le Godec, T.A. Strobel, D.Y. Kim, A.R. Oganov and V.L. Solozhenko, Superhard and semiconductive compounds discovered by the ab initio-assisted high-pressure synthesis
• Gabriel Labaigt, A. Dubois, Multielectronic close-coupling treatment of atomic and molecular collisions: applications to H+ - Li collision
• Eleonora Luppi, M. Head-Gordon, The role of Rydberg and continuum levels in computing high harmonic generation spectra of the hydrogen atom using time-dependent configuration interaction
• Julien Pilmé, E. Renault, T. Ayed, G. Montavon, N. Galland, Introducing the topological analysis of density functions in the field of the quasirelativistic quantum calculations: the case of astatine compounds
• Franck Rabilloud, Description of plasmon-like band in silver clusters: the importance of long-range Hartree-fock exchange in TDDFT calculations
• Anthony Scemama, E. Giner, An efficient implementation of Slater-Condon rules for determinant-driven calculations, PDF
• Kamal Sharkas, J. Toulouse, A. Savin, Développement de nouvelles méthodes hybrides en théorie de la fonctionnelle de la densité par séparation linéaire de l’interaction électronique
• Philippe Sindzingre, L. Seabra, N. Shannon, T. Momoi, Phase diagram of the spin S=1/2 J1-J2-J3 model on the square lattice
• Julien Toulouse, W. Zhu, A. Savin, J. G. Angyan, G. Jansen, Density-functional theory with long-range many-body perturbative corrections for weak intermolecular interactions PDF
• Julien Toulouse, B. Braïda, C. J. Umrigar, F. R. Petruzielo, Recent advances in quantum Monte Carlo: Wave-function optimization and new forms of wave functions PDF

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