Preliminary Program
| Sunday, March 25 | |
| 18:00 - 20:00 | Registration |
| 19:00 - 21:00 | Welcome reception |
| Monday, March 26 | |
| 09:15 - 09:30 | Sergej Flach (MPIPKS Dresden) & Scientific coordinators |
| Opening | |
| 09:30 - 10:00 | Kristen Fichthorn (Penn State University) |
| Accelerated molecular dynamics of rare events with the bond-boost method [Slides] |
|
| 10:00 - 10:30 | Blas Uberuaga (Los Alamos National Laboratory) |
| Applications of accelerated molecular dynamics in materials science [Slides] |
|
| 10:30 - 11:00 | Coffee break |
| 11:00 - 11:30 | Karsten Reuter (Technische Universität München) |
| Beat the heat! [Slides] |
|
| 11:30 - 12:00 | David Quigley (University of Warwick) |
| Simulating non-classical nucleation mechanisms with long timescale molecular dynamics [Slides] |
|
| 12:00 - 12:30 | Alessandro Laio (SISSA) |
| METAGUI - A VMD extension to analyze and visualize metadynamics simulations [Slides] |
|
| 12:30 - 13:30 | Lunch |
| 13:30 - 14:00 | Hannes Jónsson (University of Iceland) |
| Long time scale simulations of atomic and spin systems [Slides] |
|
| 14:00 - 14:30 | Graeme Henkelman (University of Texas at Austin) |
| Methods for calculating rare event dynamics and pathways of solid-solid phase transitions [Slides] |
|
| 14:30 - 15:00 | Ron Elber (University of Texas at Austin) |
| Milestoning: Use of short time trajectories to recover long time dynamics [Slides] |
|
| 15:00 - 15:30 | Jörg Neugebauer (Max-Planck-Institut für Eisenforschung GmbH) |
| Long time scale simulations to determine accurate ab initio free energies [Slides] |
|
| 15:30 - 16:00 | Karsten Albe (Technische Universität Darmstadt) |
| Deformation behaviour of nanocrystalline metals simulated by hybrid MD/MC simulations [Slides] |
|
| 16:00 - 16:30 | Coffee break |
|
BEMOD12 Colloquium Chair: Ulf Saalmann (MPIPKS Dresden) |
|
| 16:30 - 17:30 | Arthur Voter (Los Alamos National Laboratory) |
| Recent advances in accelerated molecular dynamics methods | |
| 17:30 - 19:00 |
Poster session I |
| 19:00 - 20:00 | Dinner |
| Tuesday, March 27 | |
| 09:00 - 09:30 | Peter Brommer (Université de Montréal) |
| The kinetic activation-relaxation technique [Slides] |
|
| 09:30 - 10:00 | Steven Kenny (Loughborough University) |
| Modelling thin film growth [Slides] |
|
| 10:00 - 10:30 | Marc Robinson (Curtin University) |
| Combining molecular dynamics and on-the-fly kinetic Monte Carlo to investigate radiation damage in solids [Slides] |
|
| 10:30 - 10:40 | Group photo |
| (to be published online) | |
| 10:40 - 11:00 | Coffee break |
| 11:00 - 11:30 | Lorenzo Malerba (SCK-CEN) |
| How to include long-range chemical and strain field atomic interactions in kinetic Monte Carlo simulations that extend molecular dynamics, with the help of neural networks [Slides] |
|
| 11:30 - 12:00 | Frédéric Soisson (CEA Saclay) |
| Monte Carlo simulations of diffusive phase transformations: Time-scale problems [Slides] |
|
| 12:00 - 12:30 | María J. Caturla (University of Alicante) |
| Atomistic modeling of damage production and accumulation in irradiated metals [Slides] |
|
| 12:30 - 13:30 | Lunch |
| 13:30 - 14:00 | Eric Vanden-Eijnden (Courant Institute) |
| Transition path theory for the modeling and simulations of reactive processes [Slides] |
|
| 14:00 - 14:20 | Jaime Marian (Lawrence Livermore National Laboratory) |
| Synchronous parallel kinetic Monte Carlo algorithm for continuum and discrete systems [Slides] |
|
| 14:20 - 14:40 | Roger Stoller (Oak Ridge National Laboratory) |
| Applications of a new atomistic Monte Carlo method: SEAKMC [Slides] |
|
| 14:40 - 15:10 | Tamar Schlick (New York University) |
| Folding RNA by a hierarchical graph sampling approach | |
| 15:10 - 15:30 | Renyu Chen (University of Washington) |
| Kinetic lattice Monte Carlo simulations of diffusion processes in Si and SiGe alloys [Slides] |
|
| 15:30 - 16:00 | Coffee break |
| 16:00 - 16:20 | Louis Vernon (Los Alamos National Laboratory) |
| An atomistically informed adaptive object KMC implementation | |
| 16:20 - 16:40 | Andreas Pedersen (University of Iceland) |
| Simulations of ice using distributed computing [Slides] |
|
| 16:40 - 17:00 | Mykhaylo Evstigneev (Universität Bielefeld) |
| Langevin equation for a system nonlinearly coupled to a heat bath [Slides] |
|
| 17:00 - 19:00 |
Poster session II |
| 19:00 - 20:00 | Dinner |
| Wednesday, March 28 | |
| 09:00 - 09:30 | Tony Lelièvre (Ecole des Ponts ParisTech) |
| Numerical methods to overcome metastability in molecular dynamics [Slides] |
|
| 09:30 - 10:00 | Amit Samanta (Princeton University) |
| Atomistic simulation of rare events using gentlest ascent dynamics [Slides] |
|
| 10:00 - 10:30 | Karl-Heinz Heinig (Helmholtz-Zentrum Dresden-Rossendorf) |
| Kinetic Monte Carlo simulations at spatiotemporal scales of experiments [Slides] |
|
| 10:30 - 11:00 | Coffee break |
| 11:00 - 11:30 | Barend Thijsse (Delft University of Technology) |
| Uniform-acceptance force-biased Monte Carlo: A cheap way to boost MD [Slides] |
|
| 11:30 - 12:00 | Flyura Djurabekova (University of Helsinki) |
| Multiscale modelling of electrical breakdowns near metal surfaces [Slides] |
|
| 12:00 - 12:30 | Robert Skeel (Purdue University) |
| Calculating a maximum flux transition path [Slides] |
|
| 12:30 - 13:30 | Lunch |
| 13:30 - 14:00 | David Wales (Cambridge University) |
| Exploring energy landscapes: From molecules to nanodevices [Slides] |
|
| 14:00 - 14:30 | Michael Moseler (Fraunhofer Institute for Mechanics of Materials) |
| Atomistic/continuum multiscale coupling [Slides] |
|
| 14:30 - 15:00 | Coffee break |
| 17:00 - 19:00 | Guided city tour through Dresden |
| 19:00 | Conference Dinner |
| Restaurant "Luisenhof", Bergbahnstraße 8 | |
| Thursday, March 29 | |
| 09:00 - 09:20 | Christophe Domain (EDF R&D) |
| Time accelerated atomic kinetic Monte Carlo for radiation damage modelling [Slides] |
|
| 09:20 - 09:50 | Gerard Barkema (University of Utrecht) |
| Long-time dynamics of polymers | |
| 09:50 - 10:20 | Coffee break |
| 10:20 - 10:40 | Mihai-Cosmin Marinica (CEA DEN) |
| Irradiation-induced formation of nano-crystallites with C15 Laves phase structure in bcc iron | |
| 10:40 - 11:00 | Thomas Bartsch (Loughborough University) |
| Transition state theory without dividing surfaces [Slides] |
|
| 11:00 - 11:30 | Scientific coordinators |
| Panel Discussion and Closing Remarks | |
| 11:30 | Lunch & Departure |
Last update: 25/05/2012
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