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5people:stamm:workshop2018 [2018/07/14 01:37]
benjamin
5people:stamm:workshop2018 [2018/09/11 14:37] (current)
benjamin
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 ====== Franco-German Workshop on mathematical aspects in computational chemistry 2018 ====== ====== Franco-German Workshop on mathematical aspects in computational chemistry 2018 ======
  
-Introduction. Under construction!!! 
  
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 \\ \\
 === Program === === Program ===
-TBA+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 === === Participants ===
   * Felix Aviat, Sorbonne Université,​ Paris   * Felix Aviat, Sorbonne Université,​ Paris
-  * Steffi Braun, RWTH Aachen University, Germany+  * Steffi Braun, RWTH Aachen University
   * Eric Cancès, Ecole des Ponts ENPC, Paris   * Eric Cancès, Ecole des Ponts ENPC, Paris
-  * Gabriele Ciaramella, University of Konstanz, ​Germany+  * Gabriele Ciaramella, University of Konstanz 
 +  * Eodoardo Di NapoliFZ Jülich
   * Mi-Song Dupuy, Paris Diderot University, Paris   * Mi-Song Dupuy, Paris Diderot University, Paris
-  * Genevieve Dusson, University of Warwick, UK+  * 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   * David Gontier, Université Paris-Dauphine,​ Paris
-  * Michael F. Herbst, University of Heidelberg, ​Germany+  * Michael F. Herbst, University of Heidelberg 
 +  * Michael A. HeuerRWTH Aachen University 
 +  * Miriam Hinzen, FZ Jülich
   * Louis Lagardère, Sorbonne Université,​ Paris   * Louis Lagardère, Sorbonne Université,​ Paris
   * Tony Lelièvre, Ecole des Ponts ENPC, Paris   * Tony Lelièvre, Ecole des Ponts ENPC, Paris
   * Antoine Levitt, Ecole des Ponts ENPC, Paris   * Antoine Levitt, Ecole des Ponts ENPC, Paris
-  * Eric B. Lindgren, RWTH Aachen University, Germany +  * Eric B. Lindgren, RWTH Aachen University 
-  * Filippo Lipparini, University of Pisa, Italy+  * Filippo Lipparini, University of Pisa
   * Daniele Loco, Sorbonne Université,​ Paris   * 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   * Yvon Maday, Sorbonne Université,​ Paris
 +  * Laura Malsch, RWTH Aachen University
   * Carlo Marcati, Sorbonne Université,​ Paris   * Carlo Marcati, Sorbonne Université,​ Paris
   * Pierre Monmarché, Sorbonne Université,​ Paris   * Pierre Monmarché, Sorbonne Université,​ Paris
-  * Hassan Muhammad, RWTH Aachen University, Germany+  * Hassan Muhammad, RWTH Aachen University
   * Jean-Philip Piquemal, Sorbonne Université,​ Paris   * Jean-Philip Piquemal, Sorbonne Université,​ Paris
   * Chaoyu Quan, Sorbonne Université,​ Paris   * Chaoyu Quan, Sorbonne Université,​ Paris
-  * Benjamin Stamm, RWTH Aachen University, Germany +  ​* Leonard Reuter, RWTH Aachen University 
-  * Shuyang Xiang, RWTH Aachen University, Germany+  ​* 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
  
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