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

October 16 - 20, 2017

Schedule


Monday, October 16, 2017

9:00 - 9:40
Arthur Voter (Los Alamos National Laboratory)

Local Hyperdynamics
PDF Presentation

 
10:15 - 10:55
11:30 - 12:10
2:30 - 3:10
3:45 - 4:25

Tuesday, October 17, 2017

9:00 - 9:40
10:15 - 10:55
Jutta Rogal (Interdisciplinary Centre for Advanced Materials Simulation (ICAMS))

Finding reaction coordinates during phase transformations in metals

 
11:30 - 12:10
2:30 - 3:10
 
4:00 - 4:40
Ron Elber (University of Texas at Austin)

Milestoning

 

Wednesday, October 18, 2017

9:00 - 9:40
10:15 - 10:55
David Aristoff (Colorado State University)

ANALYSIS AND OPTIMIZATION OF WEIGHTED ENSEMBLE SAMPLING
PDF Presentation

 
11:30 - 12:10
2:30 - 3:10
Charles Edouard Bréhier (Université Claude-Bernard (Lyon I))

Mathematical analysis of an Adaptive Biasing Potential method for diffusions
PDF Presentation

 
4:00 - 4:40
Mira Todorova (Max-Planck-Institut für Eisenforschung GmbH)

Free energy sampling for electrochemical systems
PDF Presentation

 

Thursday, October 19, 2017

9:00 - 9:40
Gerhard Hummer (Max Planck Institute of Biophysics)

Extracting free energies and rates from simulation trajectories on biased potentials

10:15 - 10:55
Eric Vanden-Eijnden (Courant Institute of Mathematical Sciences)

Accelerated Sampling Methods and Path Finding Algorithms Based on Transition Path Theory

 
11:30 - 12:10
Brian Van Koten (University of Chicago)

STABILITY AND CONVERGENCE OF THE STRING METHOD
PDF Presentation

 
2:30 - 3:10
4:00 - 4:40

Friday, October 20, 2017

9:00 - 9:40
Jonathan Weare (University of Chicago)

Ensemble preconditioning for Markov chain Monte Carlo

 
10:15 - 10:55
11:30 - 12:10
Livia Bartok-Partay (University of Reading)

Nested sampling for computational thermodynamics
PDF Presentation

 
2:30 - 3:10
4:00 - 4:40
Jörg Neugebauer (Max-Planck-Institut für Eisenforschung GmbH)

Free energy sampling strategies for structurally complex materials