annual meeting 2019 - tum mathematik...11:00-11:45 wolfgang hackbusch, mpi leipzig: hosvd in the...
TRANSCRIPT
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Annual Meeting 2019 GAMM activity group Modelling, Analysis and Simulation of Molecular Systems (MOANSI)
Institute for Advanced Study, Technische Universität München
Schedule
Thursday, 12 September, 2019
10:15-11:00 Registration and Coffee 11:00-11:45 Wolfgang Hackbusch, MPI Leipzig: HOSVD in the hierarchical tensor format - computation and properties
11:50-12:10 Mi-Song Dupuy, TUM: Approximability of eigenfunctions of electronic Schrödinger equation by tensor trains
12:15-12:35 Antoine Levitt, INRIA & ENPC: Electronic transport in periodic systems 12:40-14:00 Lunch break 14:00-14:20 Geneviève Dusson, Université de Franche-Comté: Learning the density-to-pair density map
14:25-14:45 Ugo Bindini, SNS Pisa: Approximation of wave-functions with given marginals
14:50-15:10 Robert Altmann, Universität Augsburg: Localized states of the Gross-Pitaevskii eigenvalue problem
15:15-15:35 Christian Mendl, TUM: Coherent tetrahertz radiation from a nonlinear oscillator of viscous electrons
15:40-16:00 Coffee break
16:00-16:20 Felix Henneke, FU Berlin: Fast optical absorption spectra calculations for periodic solid state systems
16:25-16:45 Sebastian Matera, FUB: Bridging between electronic and macroscopic scales for heterogeneous catalysis
16:50-17:10 Bernd Schmidt, Universität Augsburg: Surface energy and boundary layers for a chain of atoms at low temperature
17:15-17:35 Andreas Bittracher, FUB: Dimensionality reduction of complex molecular systems: the transition manifold approach
17:40-17:50 Gaspard Kemlin, INRIA & CERMICS: Convergence analysis of SCF and gradient descent algorithms
17:50-18:00 Benedikt Graswald, TUM: Existence and non-existence of HOMO-LUMO excitations
18:10-18:30 General Assembly
19:00 Workshop dinner & scientific exchange in the Augustiner Bavarian Pub, Garching (open end)
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Friday, 13 September, 2019
09:00-09:45 Jean-Philip Piquemal, Sorbonne Université: Scalable polarizable molecular dynamics using Tinker-HP
09:50-10:10 Michael Herbst, CERMICS: DFTK: The density-functional toolkit
10:15-10:35 Heinz-Jürgen Flad, TUM: Spectral analysis of Fermionic nodal domains
10:40-11:10 Coffee break 11:10-11:20 Sandra Döpking, FUB: Multilevel kinetic Monte Carlo approach
11:20-11:30 Grégoire Ferré, CERMICS: Coulomb gases and the spectrum of random matrices under constraint
11:30-11:40 Laura Lopes, CERMICS: Simulating rare events in molecular dynamics with the Adaptive Multilevel Splitting
11:40-11:50 Kyle Thicke, Duke University: Low scaling algorithm for the ppRPA correlation energy
12:00-12:20 Hakon Hoel, RWTH Aachen: Langevin dynamics derived from quantum mechanics
12:25-12:45 Harry Yserentant, TU Berlin: On the expansion of wavefunctions into sums of products of orbitals and geminals
12:45 Lunch and departures
Scientif ic organisers : Gero Friesecke, Reinhold Schneider
and Benjamin Stamm
Local organisers: Diane Clayton-Winter, Mi-Song Dupuy
and Gero Friesecke