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)

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