Bridging-Time Scale Techniques and their Applications in Atomistic Computational Science
The scientific programme may be subject to change.
| 07:30 - 08:50 | breakfast |
| 08:50 - 09:00 | Welcome Frank Jülicher (MPIPKS) & Scientific Coordinators |
09:00 - 09:30 | Art Voter (Los Alamos National Laboratory) |
| 09:30 - 10:00 | Wolfgang Quapp (Universität Leipzig) |
| 10:00 - 10:30 | Normand Mousseau (Université de Montréal) |
| 10:30 - 11:00 | coffee break |
| 11:00 - 11:30 | Josep Maria Bofill (Universitat de Barcelona) |
| 11:30 - 12:00 | Enrique Martinez (Los ALamos National Laboratory) Long-time behavior of vacancies and vacancy clusters in graphene: an accelerated quantum molecular dynamics study |
| 12:30 - 14:30 | lunch |
| 14:30 - 15:00 | Danny Perez (Los Lamos National Laboratory) Long-time atomistic simulations with parallel trajectory splicing |
| 15:00 - 15:30 | Gareth Tribello (Queen's University Belfast) Using enhanced sampling to study the formation of crystals |
| 15:30 - 16:00 | Guojie Zhang (Georg-August-Universität Göttingen) Pathway and free energy barriers of rupturing the hemi-fission intermediate under tension: a Wang-Landau sampling study |
| 16:00 - 16:30 | coffee break |
| Brits16 Colloquium Chair: Alex Eisfeld (MPIPKS) | |
| 16:30 - 17:30 | David Landau(University of Georgia) Replica exchange Wang-Landau sampling: a new paradigm for petascale Monte Carlo simulation |
| 17:45 - 19:00 | poster session I |
| 19:00 - 20:30 | supper |
| 07:30 - 09:00 | breakfast |
| 09:00 - 09:30 | Hannes Jónsson (University of Iceland) |
| 09:30 - 10:00 | Pär Olsson (Royal Institute of Technology, Stockholm) Ab initio artificial neural network kinetic Monte Carlo simulations in iron alloys |
| 10:00 - 10:30 | Igor Khovanov (University of Warwick) Lessons from applications of multi-scale techniques to analysis of the permeation and selectivity in KcsA ion channel |
| 10:30 - 11:00 | group photo (to be published on workshop webpage) & coffee break |
| 11:00 - 11:30 | Maylise Nastar (CEA Saclay) Bridging space-time scales in the field of diffusion-controlled phase transformations |
| 11:30 - 12:00 | Haixuan Xu (University of Tennessee) Defect evolution in structural materials from SEAKMC simulations: opportunities and challenges |
| 12:00 - 12:30 | Liborio Ivano Costa (Winterthur) Meaningful timescales from Monte Carlo simulations of molecular systems: the case of hard disks |
| 12:30 - 14:00 | lunch |
| 14:00 - 14:30 | Zhipan Liu (Fudan University, Shanghai) Automated reaction pathway sampling using stochastic surface walking method for predicting reactions |
| 14:30 - 15:00 | Shang Cheng (Fudan University, Shanghai) |
| 15:00 - 15:30 | Osamu Waseda (INSA de Lyon) Formation of carbon Cottrell atmospheres and their effect on the stress field around an edge dislocation |
| 15:30 - 16:00 | coffee break |
| 16:00 - 16:30 | Michel Perez (Université de Lyon) Carbon diffusion in supersaturated ferrite |
| 16:30 - 17:00 | Pratyush Tiwary (Columbia University) Identifying and enhancing important fluctuations for sampling molecular systems with rare events |
| 17:00 - 18:30 | poster session II |
| 18:30 - 20:00 | supper |
| 07:30 - 09:00 | breakfast |
| 09:00 - 09:30 | Holger Waalkens (Universit of Groningen) The geometry of reactions of rotating molecules |
| 09:30 - 10:00 | Charles Jaffé (West Virginia University) Central configurations in atomic and molecular physics |
| 10:00 - 10:30 | Carlos Triguero de Pradas (Queen's University Belfast) Topological clustering in free energy methods |
| 10:30 - 11:00 | coffee break |
| 11:00 - 11:30 | Thomas Bartsch (Loughborough University) Does the transition state encode the rate of a driven reaction? |
| 11:30 - 12:00 | Fabio Revuelta (Universidad Politecnica de Madrid & ICMAT) Transition state theory for solvated reactions beyond recrossing-free dividing surfaces |
| 12:00 - 12:30 | Kristof Bal (University of Antwerp) Flexible accelerated molecular dynamics with a hybrid metadynamics/hyperdynamics method |
| 12:30 - 13:00 | collect packed lunches from cafeteria |
| 13:15 - 18:00 | excursion to Königstein via steamboat (meet at MPIPKS main entrance) |
| 18:00 - 20:30 | Conference Dinner at "Kasematten", |
| 07:30 - 09:00 | breakfast |
| 09:00 - 09:30 | Charlotte Becquart (Université Lille I) Modelling static and dynamic strain ageing in FeC alloys at the atomic scale |
| 09:30 - 10:00 | Blas Uberuaga (Los Alamos National Laboratory) Parallel trajectory splicing simulations of cation dynamics in pyrochlore |
| 10:00 - 10:30 | Abhijit Chatterjee (Indian Institute of Technology Bombay) Temperature programmed molecular dynamics |
| 10:30 - 11:00 | coffee break |
| 11:00 - 11:30 | Ankit Gupta (Max-Planck-Institut für Eisenforschung, Düsseldorf) Derivation of TTT diagrams with kinetic Monte-Carlo simulations |
| 11:30 - 12:30 | Discussions |
| 12:30 - 14:00 | lunch |
| 14:00 | closing remarks (Scientific Coordinators) |