Workshop II: Stochastic Sampling and Accelerated Time Dynamics on Multidimensional Surfaces - IPAM

Workshop II: Stochastic Sampling and Accelerated Time Dynamics on Multidimensional Surfaces

Part of the Long Program Complex High-Dimensional Energy Landscapes
October 16 - 20, 2017

Schedule

All times in this Schedule are Pacific Time (PT)

Monday, October 16, 2017

Morning Session

08:00-08:50
Check-In/Light Breakfast (Hosted by IPAM)
08:50-09:00
Welcome and Opening Remarks
09:00-09:40
Arthur Voter (Los Alamos National Laboratory)
Local Hyperdynamics
10:00-10:15
Break
10:15-10:55
Thomas Swinburne (University of Michigan and CNRS)
Temperature accelerated rate matrix construction in the ParSplice framework
11:15-11:30
Break
11:30-12:10
Tony Lelièvre (Ecole des Ponts ParisTech)
Metastability: a journey from stochastic processes to semiclassical analysis

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:10
Wei Cai (Stanford University)
Atomistic Modeling of Thermally Activated Processes for Crystal Dislocations
15:30-15:45
Break
15:45-16:25
Gideon Simpson (Drexel University)
Mathematical Underpinnings of Diffusive Molecular Dynamics
16:45-17:15
Lightning Poster Presentations
17:15-18:45
Poster Session & Reception (Hosted by IPAM)

Tuesday, October 17, 2017

Morning Session

08:00-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-09:40
Zhiyao Duan (University of Texas at Austin)
Long-Time Dynamics Simulations of Surface Segregation in Pd-Au Nanoparticles
10:00-10:15
Break
10:15-10:55
Jutta Rogal (Interdisciplinary Centre for Advanced Materials Simulation (ICAMS))
Finding reaction coordinates during phase transformations in metals
11:15-11:30
Break
11:30-12:10
Benjamin Jourdain (Ecole Nationale Des Ponts et Chaussees (LAMI))
Convergence and efficiency of adaptive importance sampling techniques with partial biasing (joint work with G. Fort, T. Lelièvre and G. Stoltz)

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:10
Peter Bolhuis (Universiteit van Amsterdam)
Twenty years of path sampling: origins and recent developments
15:30-16:00
Break
16:00-16:40
Ron Elber (University of Texas at Austin)
Milestoning

Wednesday, October 18, 2017

Morning Session

08:00-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-09:40
Werner Krauth (École Normale Supérieure)
Fast stochastic sampling with irreversible, totally asymmetric, Markov chains
10:00-10:15
Break
10:15-10:55
David Aristoff (Colorado State University)
ANALYSIS AND OPTIMIZATION OF WEIGHTED ENSEMBLE SAMPLING
11:15-11:30
Break
11:30-12:10
Kristen Fichthorn (Pennsylvania State University)
Kinetics of Fivefold-Twinned Nanowire Growth in Colloidal Syntheses

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:10
Charles Edouard Bréhier (Université Claude-Bernard (Lyon I))
Mathematical analysis of an Adaptive Biasing Potential method for diffusions
15:30-16:00
Break
16:00-16:40
Mira Todorova (Max Planck Institute for Sustainable Materials)
Free energy sampling for electrochemical systems

Thursday, October 19, 2017

Morning Session

08:00-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-09:40
Gerhard Hummer (Max Planck Institute of Biophysics)
Extracting free energies and rates from simulation trajectories on biased potentials
10:00-10:15
Break
10:15-10:55
Eric Vanden-Eijnden (Courant Institute of Mathematical Sciences)
Accelerated Sampling Methods and Path Finding Algorithms Based on Transition Path Theory
11:15-11:30
Break
11:30-12:10
Brian Van Koten (University of Massachusetts Amherst)
STABILITY AND CONVERGENCE OF THE STRING METHOD

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:10
Jianfeng Lu (Duke University)
Path integral molecular dynamics with surface hopping
15:30-16:00
Break
16:00-16:40
Hélène Zapolsky (Université de Rouen (Haute-Normandie))
Quasiparticle Atomistic Approach to model a Self-Assembly Kinetics of Complex Structures and Structural Defects.

Friday, October 20, 2017

Morning Session

08:00-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-09:40
Jonathan Weare (New York University)
Ensemble preconditioning for Markov chain Monte Carlo
10:00-10:15
Break
10:15-10:55
Daniel Packwood (Kyoto University)
Machine learning and dissimilarity analysis for surface-assisted molecular self-assembly
11:15-11:30
Break
11:30-12:10
Livia Bartok-Partay (University of Reading)
Nested sampling for computational thermodynamics

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:10
Zhipan Liu (Fudan University)
Stochastic Surface Walking Method for Reaction Sampling and the Combination with Machine Learning
15:30-16:00
Break
16:00-16:40
Jörg Neugebauer (Max-Planck-Institut für Eisenforschung GmbH)
Free energy sampling strategies for structurally complex materials
Printable Version