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 - 11:00Break
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 - 14:00Break
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

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Last modified:: 2018/09/11 14:37