Bridging-Time Scale Techniques and their Applications in Atomistic Computational Science

Abstracts (pdf)

The scientific programme may be subject to change.

18:00 - 20:00Registration in Guest House 4
19:00 - 21:00Welcome Reception
07:30 - 08:50breakfast
08:50 - 09:00

Welcome Frank Jülicher (MPIPKS) & Scientific Coordinators

09:00 - 09:30

Art Voter (Los Alamos National Laboratory)
Speculatively parallelized temperature accelerated dynamics

09:30 - 10:00

Wolfgang Quapp (Universität Leipzig)
Newton trajectories in mechanochemistry

10:00 - 10:30

Normand Mousseau (Université de Montréal)
The kinetic activation-relaxation technique: an off-lattice kinetic Monte Carlo method with on-the-fly topological cataloguing

10:30 - 11:00coffee break
11:00 - 11:30

Josep Maria Bofill (Universitat de Barcelona)
The variational nature of some reaction path models

11:30 - 12:00Enrique Martinez (Los ALamos National Laboratory)
Long-time behavior of vacancies and vacancy clusters in graphene: an accelerated quantum molecular dynamics study
12:30 - 14:30lunch
14:30 - 15:00Danny Perez (Los Lamos National Laboratory)
Long-time atomistic simulations with parallel trajectory splicing
15:00 - 15:30Gareth Tribello (Queen's University Belfast)
Using enhanced sampling to study the formation of crystals
15:30 - 16:00Guojie 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 - 16:30coffee break
Brits16 Colloquium
Chair: Alex Eisfeld (MPIPKS)
16:30 - 17:30David Landau(University of Georgia)
Replica exchange Wang-Landau sampling: a new paradigm for petascale Monte Carlo simulation
17:45 - 19:00poster session I
19:00 - 20:30supper
07:30 - 09:00breakfast
09:00 - 09:30

Hannes Jónsson (University of Iceland)
Recent improvements in NEB and minimum mode following methods

09:30 - 10:00Pär Olsson (Royal Institute of Technology, Stockholm)
Ab initio artificial neural network kinetic Monte Carlo simulations in iron alloys
10:00 - 10:30Igor Khovanov (University of Warwick)
Lessons from applications of multi-scale techniques to analysis of the permeation and selectivity in KcsA ion channel
10:30 - 11:00group photo (to be published on workshop webpage) & coffee break
11:00 - 11:30Maylise Nastar (CEA Saclay)
Bridging space-time scales in the field of diffusion-controlled phase transformations   
11:30 - 12:00Haixuan Xu (University of Tennessee)
Defect evolution in structural materials from SEAKMC simulations: opportunities and challenges
12:00 - 12:30Liborio Ivano Costa (Winterthur)
Meaningful timescales from Monte Carlo simulations of molecular systems: the case of hard disks
12:30 - 14:00lunch
14:00 - 14:30Zhipan 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)
Applications of stochastic surface walking method in molecular crystal structure prediction

15:00 - 15:30Osamu Waseda (INSA de Lyon)
Formation of carbon Cottrell atmospheres and their effect on the stress field around an edge dislocation
15:30 - 16:00coffee break
16:00 - 16:30Michel Perez (Université de Lyon)
Carbon diffusion in supersaturated ferrite
16:30 - 17:00Pratyush Tiwary (Columbia University)
Identifying and enhancing important fluctuations for sampling molecular systems with rare events
17:00 - 18:30poster session II
18:30 - 20:00supper
07:30 - 09:00breakfast
09:00 - 09:30Holger Waalkens (Universit of Groningen)
The geometry of reactions of rotating molecules
09:30 - 10:00Charles Jaffé (West Virginia University)
Central configurations in atomic and molecular physics
10:00 - 10:30Carlos Triguero de Pradas (Queen's University Belfast)
Topological clustering in free energy methods
10:30 - 11:00coffee break
11:00 - 11:30Thomas Bartsch (Loughborough University)
Does the transition state encode the rate of a driven reaction?
11:30 - 12:00Fabio Revuelta (Universidad Politecnica de Madrid & ICMAT)
Transition state theory for solvated reactions beyond recrossing-free dividing surfaces
12:00 - 12:30Kristof Bal (University of Antwerp)
Flexible accelerated molecular dynamics with a hybrid metadynamics/hyperdynamics method
12:30 - 13:00collect packed lunches from cafeteria
13:15 - 18:00excursion to Königstein via steamboat (meet at MPIPKS main entrance)
18:00 - 20:30

Conference Dinner at "Kasematten",
Festung Königstein (0350 2164 607)

07:30 - 09:00breakfast
09:00 - 09:30Charlotte Becquart (Université Lille I)
Modelling static and dynamic strain ageing in FeC alloys at the atomic scale
09:30 - 10:00Blas Uberuaga (Los Alamos National Laboratory)
Parallel trajectory splicing simulations of cation dynamics in pyrochlore
10:00 - 10:30Abhijit Chatterjee (Indian Institute of Technology Bombay)
Temperature programmed molecular dynamics
10:30 - 11:00coffee break
11:00 - 11:30Ankit Gupta (Max-Planck-Institut für Eisenforschung, Düsseldorf)
Derivation of TTT diagrams with kinetic Monte-Carlo simulations
11:30 - 12:30Discussions

12:30 - 14:00lunch
14:00closing remarks (Scientific Coordinators)