Franco-German Workshop on mathematical aspects in computational chemistry 2018
When and where
September 10-12 2018 at RWTH Aachen University. Room 115 in the Rogowski building (first floor, right wing) at Schinkelst. 2.
Program
The workshop will start on Monday at 11:30 and end on Wednesday afternoon.
→ all talks include a 5 minute discussion.
The preliminary schedule is the following one and might still be subject to changes:
| Monday | ||
|---|---|---|
| Time | Speaker | Title |
| 11:55 - 12:00 | Welcoming remarks | |
| 12:00 - 12:45 | Lelièvre | Metastability: a journey from stochastic processes to semiclassical analysis |
| 12:45 - 13:30 | Monmarché | Jump mechanisms as a possible alternative to multi-time-step methods |
| 13:30 - 14:00 | Ferré | Some properties of Feynman-Kac dynamics |
| 14:00 - 15:00 | Break | |
| 15:00 - 15:45 | Lipparini | Current state of the ddCOSMO implementation |
| 15:45 - 16:15 | Ciaramella | Analysis of the parallel Schwarz method for growing chains of fixed-sized subdomains |
| 16:15 - 17:00 | Break | |
| 17:00 - 17:30 | Lindgren | Modelling of electrostatic interactions between charged dielectric particles: recent applications |
| 17:30 - 18:00 | Hassan | The Error Analysis of an Integral Equation Formulation of the Many-Body Dielectric Problem in Electrostatics. |
| Tuesday | ||
|---|---|---|
| Time | Speaker | Title |
| 09:00 - 09:45 | Cancès | Computing the conductivity of multilayer 2D materials - A multiscale method based on non-commutative geometry |
| 09:45 - 10:15 | Dupuy | The variational projector augmented-wave method for periodic Hamiltonians with Coulomb potentials |
| 10:15 - 11:00 | Break | |
| 11:00 - 11:30 | Herbst | Challenges and open problems related to the algebraic diagrammatic construction scheme |
| 11:30 - 12:00 | Kopp | Kinetic energy operators in internal coordinates using generalized Fourier functions |
| 12:00 - 14:00 | Break | |
| 14:00 - 14:45 | Piquemal | Present status of the Tinker-HP code and next steps |
| 14:45 - 15:15 | Lagardère | Multi time step integrators and polarizable force fields, how far can we go? |
| 15:15 - 16:15 | Break | |
| 16:15 - 16:45 | Aviat | Truncated Conjugate Gradient : towards faster and more accurate polarization treatment in molecular dynamics |
| 16:45 - 17:15 | Loco | Hybrid atomistic approach for ab initio molecular dynamics |
| 17:15 - … | Discussions | Future directions of the Paris-Pisa-Aachen collaboration |
| Wednesday | ||
|---|---|---|
| Time | Speaker | Title |
| 09:00 - 09:45 | Levitt | Screening and SCF iterations in the finite-temperature Hartree model |
| 09:45 - 10:15 | Hinzen | A Rigorous Formulation of the Kerker Preconditioner for Flapw Methods (or similar) |
| 10:15 - 11:00 | Break | |
| 11:00 - 11:30 | Gontier | Spin symmetry breaking in the Hartree-Fock electron gas |
| 11:30 - 12:00 | Marcati | hp-discontinuous Galerkin finite element methods for electronic structure calculations |
| 12:00 - 12:30 | Dusson | Permutation-Invariant Data-Driven Interatomic Potentials |
| 12:30 - 14:00 | Break | |
| 12:00 - 16:30 | Discussions |
Participants
- Felix Aviat, Sorbonne Université, Paris
- Steffi Braun, RWTH Aachen University
- Eric Cancès, Ecole des Ponts ENPC, Paris
- Gabriele Ciaramella, University of Konstanz
- Eodoardo Di Napoli, FZ Jülich
- Mi-Song Dupuy, Paris Diderot University, Paris
- Genevieve Dusson, University of Warwick, UK (title: Permutation-Invariant Data-Driven Interatomic Potentials)
- Grégoire, Ferré, Ecole des Ponts ENPC, Paris (title: Some properties of Feynman-Kac dynamics)
- David Gontier, Université Paris-Dauphine, Paris
- Michael F. Herbst, University of Heidelberg
- Michael A. Heuer, RWTH Aachen University
- Miriam Hinzen, FZ Jülich
- Louis Lagardère, Sorbonne Université, Paris
- Tony Lelièvre, Ecole des Ponts ENPC, Paris
- Antoine Levitt, Ecole des Ponts ENPC, Paris
- Eric B. Lindgren, RWTH Aachen University
- Filippo Lipparini, University of Pisa
- Daniele Loco, Sorbonne Université, Paris
- Arne Lüchow, RWTH Aachen
- Jil Ludovicy, RWTH Aachen
- Wenping Lyu, FZ Jülich
- Wassja Kopp, RWTH Aachen University
- Yvon Maday, Sorbonne Université, Paris
- Laura Malsch, RWTH Aachen University
- Carlo Marcati, Sorbonne Université, Paris
- Pierre Monmarché, Sorbonne Université, Paris
- Hassan Muhammad, RWTH Aachen University
- Jean-Philip Piquemal, Sorbonne Université, Paris
- Chaoyu Quan, Sorbonne Université, Paris
- Leonard Reuter, RWTH Aachen University
- Benjamin Stamm, RWTH Aachen University
- Shuyang Xiang, RWTH Aachen University
Organizers
- Yvon Maday, Sorbonne Université, Paris
- Pierre Monmarché, Sorbonne Université, Paris
- Benjamin Stamm, RWTH Aachen University
Sponsors
- PICS-CNRS (project number 230509)
- PHC PROCOPE 2017 (Project number 37855ZK)
- German Academic Exchange Service (DAAD) from funds of the “Bundesministeriums für Bildung und Forschung” (BMBF) within the project Aa-Par-T (Project-ID 57317909).
- AICES
