Workshop II: Collective Variables in Classical Mechanics

October 24 - 28, 2016

Schedule


Monday, October 24, 2016

9:00 - 9:50
Michele Parrinello (University of Lugano)

Fluctuations, collective variables, and rare events

 
10:15 - 11:05
11:30 - 12:20
Graeme Henkelman (University of Texas at Austin)

Machine learning of chemical reactions

 
2:30 - 3:20
Frank Noe (Freie Universität Berlin)

Finding slow modes and accessing very long timescales in molecular dynamics
PDF Presentation

 
4:00 - 4:50
Gabriel Stoltz (École Nationale des Ponts-et-Chaussées (ENPC))

Parametrizing coarse-grained molecular systems from ab-initio computations: some elements
PDF Presentation

 

Tuesday, October 25, 2016

9:00 - 9:50
Susan Sinnott (Pennsylvania State University)

Design and Discovery using Material Modeling Methods
PDF Presentation

 
10:15 - 11:05
Peter Kroll (University of Texas at Arlington)

Modeling and Simulation of Amorphous Ceramics: From Graphs and Networks to Predictive Simulations

 
11:30 - 12:20
Jörg Neugebauer (Max-Planck-Institut für Eisenforschung GmbH)

Collective variable description of crystal anharmonicity

2:00 - 2:50
Aleksandr Chernatynskiy (Missouri University of Science and Technology)

Thermal conductivity as a function of chemical composition and structure of materials

 
3:15 - 4:05
4:30 - 5:20

Wednesday, October 26, 2016

9:00 - 9:50
Christof Schütte (Freie Universität Berlin)

Finding Reaction Coordinates in Molecular Dynamics

 
10:15 - 11:05
Yannis Kevrekidis (Princeton University)

Data and the computational modeling of complex/multiscale systems: The science of crystal balls

11:30 - 12:20
2:00 - 2:50
Eric Vanden-Eijnden (Courant Institute of Mathematical Sciences)

Modeling reactive events in molecular systems

 
3:15 - 4:05
Mauro Maggioni (Duke University)

 

 
4:30 - 5:20
Cecilia Clementi (Rice University)

 

 

Thursday, October 27, 2016

9:00 - 9:50
Ben Leimkuhler (University of Edinburgh)

Bayesian inference and model reduction with observation data

 
10:15 - 11:05
Jonathan Weare (University of Chicago)

Trajectory stratification for rare event simulation

 
11:30 - 12:20
2:30 - 3:20
4:00 - 4:50
Gregory Beylkin (University of Colorado Boulder)

On numerical calculus of probability density functions

 

Friday, October 28, 2016

9:00 - 9:50
Leslie Greengard (New York University)

Fast, hierarchical algorithms in computational science

10:15 - 11:05
Steve Stuart (Clemson University)

Thermodynamically Motivated Approaches to Collective Variables

 
11:30 - 12:20