Monday, January 10, 2022
| TIME | EVENT |
|---|---|
| 13:45 - 14:00 | Kick-off |
| SESSION 1 | Chair: PF Loos |
| 14:00 - 14:40 | Paola Gori-Giorgi - Large-coupling strength expansion in DFT and Hartree-Fock adiabatic connections |
| 14:40 - 15:05 | Gabriele Riva - Photoemission spectroscopy from the three-body Green’s function |
| 15:05 - 15:30 | Gaspard Kemlin - Practical error bounds for electronic structure calculations: energy, density matrices and forces |
| 15:30 - 16:00 | Coffee break + poster flash presentations (Sajanthan Sekaran & Karno Schwinn) |
| SESSION 2 | Chair: Thomas Duguet |
| 16:00 - 16:40 | Vittorio Soma - Ab initio description of doubly open-shell nuclei via a novel multi-reference perturbation theory |
| 16:40 - 16:05 | Derk Kooi - London dispersion forces without density distortion: The Fixed Diagonal Matrices method |
| 17:05 - 17:30 | Guillaume Thiam - Multi-basis-set TDDFT methods for predicting electron attachment energies |
| 17:30 - 17:55 | Thierry Deutsch - New formalism for the exact calculation of total energies and associated electronic state of many-body interactions with complexity $n^6$ |
Tuesday, January 11, 2022
| TIME | EVENT |
|---|---|
| SESSION 3 | Chair: Michel Caffarel |
| 9:00 - 9:40 | Roland Assaraf - Towards computing efficently cumulants in Monte Carlo, exchange cluster estimators |
| 9:40 - 10:05 | Miguel Escobar Azor - Wigner localization in two and three dimensions: an ab initio approach |
| 10:05 - 10:30 | Wilken Misael - Recent Progress in the Development of Eco-Friendly Processed Organic Solar Cells: Experiments and Theory |
| 10:30 - 11:00 | Coffee break + poster flash presentations (Enzo Monino & Emmanuel Giner) |
| SESSION 4 | Chair: Emmanuel Giner |
| 11:00 - 11:40 | David Gontier - DFT for two-dimensional homogeneous slabs |
| 11:40 - 12:05 | Mauricio Rodriguez-Mayorga - Introducing Relativistic Reduced Density Matrix Functional Theory |
| 12:05 - 12:30 | Pepijn Demol - Bogoliubov coupled cluster theory for open-shell nuclei |
| 12:30 - 14:00 | Lunch break |
| SESSION 5 | Chair: Paola Nava |
| 14:00 - 14:40 | Elisa Rebolini - Ab initio calculation of low-lying excitations in strongly-correlated systems: RelaxSE |
| 14:40 - 15:05 | Thibaud Etienne - Representation of a molecular-electronic transition: reduced-density-matrix theory meets matrix perturbation theory |
| 15:05 - 15:30 | David Lauvergnat - Quantum Dynamics with a Smolyak scheme: numerical developments and applications |
| 15:30 - 16:00 | Coffee break + poster flash presentations (Yann Damour & Julien Toulouse) |
| SESSION 6 | Chair: Pina Romaniello |
| 16:00 - 16:40 | Francesco Sottile - Excitonic effects in electronic structure calculations: spectra and beyond |
| 16:40 - 17:05 | Antoine Bienvenu - Partition Monte-Carlo : Reducing Fluctuation Scaling in Large Systems |
| 17:05 - 17:30 | Xiang Yuan - Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculation |
| 17:30 - 17:55 | Andrea Porro - Ab-initio description of the monopole resonance in light- and medium-mass nuclei |
Wednesday, January 12, 2022
| TIME | EVENT |
|---|---|
| SESSION 7 | Chair: Emmanuel Fromager |
| 9:00 - 9:40 | Valerie Vallet - Incorporating many-body and environment effects on core and luminescence properties |
| 9:40 - 10:05 | Fabris Kossoski - Exploiting the seniority number in calculations of molecular excited states |
| 10:05 - 10:30 | Timothy Daas - Noncovalent interactions from models for the Møller-Plesset adiabatic connection |
| 10:30 - 11:00 | Coffee break + poster flash presentations |
| SESSION 8 | Chair: Eric Cances |
| 11:00 - 11:40 | Antoine Levitt - Numerical methods for scattering and resonance properties in molecules and solids |
| 11:40 - 12:05 | Jonas Feldt - Efficient Quantum Monte Carlo Simulations with Large Atomic Numbers |
| 12:05 - 12:30 | Leo Chaussy - Benchmark on cobalt systems relevant for reactivity |
| 12:30 - 14:00 | Lunch break |
| SESSION 9 | Chair: Andre Gomes |
| 14:00 - 14:40 | Xavier Blase - Space-time formalisms for efficient cubic scaling GW calculations: physics and chemistry taking parallel paths |
| 14:40 - 15:05 | Diata Traore - Density-based basis set correction method for molecular properties |
| 15:05 - 15:30 | Leo Gaspard - Timescale of local moment screening across and above the Mott transition |
| 15:30 - 16:00 | Coffee break + poster flash presentations |
| SESSION 10 | Chair: Anthony Scemama |
| 16:00 - 16:40 | Michele Casula - Phase diagram of high-pressure hydrogen including nuclear quantum effects |
| 16:40 - 17:05 | Louis Garrigue - The inverse problem of Density Functional Theory |
| 17:05 - 17:30 | Robinson Outerovitch - Calculation and effect of interaction parameters on oxygen p orbitals in oxides, examples of UO$_2$ and TiO$_2$ |
| 17:30 - 17:55 | Cyril Martins - Spectral functions of doped and pure Sr$_2$IrO$_4$ : theory vs experiment |
Thursday, January 13, 2022
| TIME | EVENT |
|---|---|
| SESSION 11 | Chair: Ugo Ancarani |
| 9:00 - 9:40 | Nathalie Pillet - A Multi-Configuration Self-Consistent Field approach for nuclei |
| 9:40 - 10:05 | Abdallah Ammar - Iterative CI wavefunction optimization using a similarity-transformed Hamiltonian and Variational Monte Carlo |
| 10:05 - 10:30 | Tan Nguyen - Many-body perturbative calculations for multi-excitons in perovskite nanocrystals |
| 10:30 - 11:00 | Coffee break + poster flash presentations |
| SESSION 12 | Chair: Julien Toulouse |
| 11:00 - 11:40 | Arjan Berger - New approaches for treating correlation in molecule and solids |
| 11:40 - 12:05 | Saad Yalouz - Describing conical intersections with near term quantum computers |
| 12:05 - 12:30 | Michael Herbst - A robust and efficient line search for self-consistent field |
| 12:30 - 12:45 | Closing remarks |