GDR Meeting 2013 Program

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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 Vita Ilakova
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

Program

Overview lectures (Wednesday)

• Evert Jan Baerends, Perspectives on density-functional theory and density-matrix functional theory
• Garnet Chan, Perspectives on strongly correlated electrons
• Jürgen Gauss, Perspectives on coupled-cluster methods
• Christian Ochsenfeld, Perspectives on correlated linear-scaling methods

Short presentations (Thursday and Friday)

• Jean-Paul Malrieu, A multi-state multi-reference coupled cluster formalism
• Emmanuel Giner, Fonctions d’onde multi-déterminantales sélectionnées pour les calculs Monte Carlo quantique
• Mario Dagrada, Quantum Monte Carlo study of protonated water dimer
• Daniel Borgis, Liens entre DFT quantique et classique et le problème de la corrélation en DFT classique
• Noura Khemiri, Etude DFT et multi configurationelle de la spectroscopie et de la fragmentation du cation de la benzophénone
• Asma Marzouk, L'approche Broken Symmetry dans le formalisme UDFT : prise en compte de la corrélation statique
• Dario Rocca, Random-phase approximation correlation energies from Lanczos chains and an optimal basis set: Theory and applications to the benzene dimer
• Bastien Mussard, Analytical gradients of random phase approximation correlation energies in range-separated-hybrid context: Theory and implementation
• Elisa Rebolini, Noyau de corrélation Bethe-Salpeter dépendant de la fréquence pour le calcul des énergies d’excitation en TDDFT
• Alexandrina Stoyanova, On the combination of range-separated density-functional perturbation theory with optimized effective potential techniques
• Odile Franck, Connexion adiabatique généralisée pour un ensemble d’états excités partiellement occupés : exemple de H2
• Lucas Baguet, Diagramme de phase Hartree-Fock du gaz d'électrons homogène à 2 et 3 dimensions
• Matthieu Saubanère, Numerical correlation-energy functional for lattice density-functional theory: A systematic approach to the ground-state properties of strongly correlated systems
• Andre Gomes, Towards systematically improvable models for heavy elements in condensed phase with frozen density embedding
• Antoine Marion, An improved description of solute-solvent interactions for semiempirical (NDDO) Born-Oppenheimer molecular dynamics of biomolecular systems
• Bernard Amadon, Calculation of screened coulomb interaction in strongly correlated f electron solids
• Thomas Ayral, 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
• Giovanna Lani, Determination of the One-particle Green's Function: Freedom and Constraints
• Vita Ilakovac, Spins and charges in Sr14Cu24O41

Posters (Thursday) - to be completed

• Thomas Applencourt, A. Scemama, M. Caffarel, Le calcul des forces en Monte carlo quantique
• Roland Assaraf, Échantillonnage corrélé sans poids: calculer des propriétés en QMC avec des fluctuations statistiques indépendantes de la taille du système
• Somnath Bhowmick, D. Hagebaum-Reignier, G.-H. Jeung, Methods and calculation of lower bound energy in atoms and molecules
• Marie-Laure Bonnet, Vibrational spectroscopy with DFTB-MD in the gas phase: is it acurate enough in comparison to DFT-MD?
• 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
• 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
• 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
• 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
• 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

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