Workshop II: Multiscale Modeling in Condensed Matter and Materials Sciences, including Mini-Workshop: Time Acceleration Methods in Atomistic Simulations

Part of the Long Program Bridging Time and Length Scales in Materials Science and Bio-Physics
October 17 - 22, 2005

Schedule

All times in this Schedule are Pacific Time (PT)

Monday, October 17, 2005

Morning Session

Fracture and Friction
8:00 - 8:50 Check-In/Light Breakfast (Hosted by IPAM)
8:50 - 9:00 Welcome and Opening Remarks
9:00 - 9:50
Sidney Yip (Massachusetts Institute of Technology)

Atomic-Level Measures of Strength, Deformation and Reactivity

9:50 - 10:20 Break
10:20 - 11:10
11:10 - 12:00
Ashwin Ramasubramaniam (California Institute of Technology)

Discrete Dislocation Dynamics in Crystals

12:00 - 2:00 Lunch (on your own)

Afternoon Session
2:00 - 2:50
Efthimios (Tim) Kaxiras (Harvard University)

Multiscale modeling of materials

2:50 - 3:20 Break/Poster Session Set Up
3:20 - 4:10
4:10 - 5:00
5:00 - 7:00 Poster Session / Wine & Cheese Reception

Tuesday, October 18, 2005

Morning Session

Thin Film Growth
8:30 - 9:00 Continental Breakfast
9:00 - 9:50
9:50 - 10:20 Break
10:20 - 11:10
Peter Kratzer (Fritz-Haber-Institut der Max-Planck-Gesellschaft)

Growth-related Structural and Electronic Properties of InAs Quantum Dots on GaAs

11:10 - 12:00
12:00 - 2:00 Lunch (on your own)

Afternoon Session
2:00 - 2:50
2:50 - 3:20 Break
3:20 - 4:10
Chaouqi Misbah (Centre National de la Recherche Scientifique (CNRS))

Surface instabilities driven by stress
Presentation (PowerPoint File)
4:10 - 5:00

Wednesday, October 19, 2005

Morning Session

Elasticity, Transport, Catalysis
8:30 - 9:00 Continental Breakfast
9:00 - 9:50
Peter Voorhees (Northwestern University)

Multiscale Modeling of Quantum Dot Formation on Surfaces

9:50 - 10:20 Break
10:20 - 11:10
Jerry Tersoff (IBM Thomas J. Watson Research Center)

Epitaxial nanostructures -- atomic-scale effects in continuum modeling

11:10 - 12:00
Gerhard Klimeck (Purdue University)

Atomistic simulations of long-range strain and close-range electronic structure in self-assembled quantum dot systems

12:00 - 2:00 Lunch (on your own)

Afternoon Session
2:00 - 2:50
Jean-Pierre Leburton (University of Illinois at Urbana-Champaign)

 

2:50 - 3:20 Break
3:20 - 4:10
Karsten Reuter (Fritz-Haber-Institut der Max-Planck-Gesellschaft)

First-principles statistical mechanics for heterogeneous catalysis

4:10 - 5:00

Thursday, October 20, 2005

Morning Session

Nanostructures and Conclusion
8:30 - 9:00 Continental Breakfast
9:00 - 9:50
Jerry Bernholc (North Carolina State University)

Atomic Scale Design of Nanostructures

9:50 - 10:20 Break
10:20 - 11:10
David Tomanek (Michigan State University)

Designing Carbon-Based Nanotechnology on a Supercomputer
PDF Presentation
11:10 - 12:00
12:00 - 2:00 Lunch (on your own)

Afternoon Session
2:00 - 2:50
2:50 - 3:20 Break
3:20 - 5:00 Panel Discussion

Friday, October 21, 2005

Morning Session

Mini-Workshop: Time Acceleration Methods in Atomistic Simulations

Discussion Leader: David Wales
8:00 - 8:55 Check-In/Light Breakfast (Hosted by IPAM)
8:55 - 9:00 Welcome and Opening Remarks
9:00 - 9:50
Graeme Henkelman (University of Texas at Austin)

Sintering dynamics of small Pd clusters on the MgO(100) surface

9:50 - 10:20 Break
10:20 - 11:10
Peter Bolhuis (University of Amsterdam)

 

11:10 - 12:00
12:00 - 2:00 Lunch (on your own)

Afternoon Session

Discussion Leader: Art Voter
2:00 - 2:50
2:50 - 3:20 Break/Poster Session Set Up
3:20 - 4:10
Blas Uberuaga (Los Alamos National Laboratory)

Parallel-Replica Dynamics: Method and Applications

4:10 - 5:00
Kristen Fichthorn (Pennsylvania State University)

Time Acceleration Methods in Atomistic Simulations

5:00 - 7:00 Poster Session / Wine & Cheese Reception

Saturday, October 22, 2005

Morning Session

Mini-Workshop: Time Acceleration Methods in Atomistic Simulations

Discussion Leader: Graeme Henkelman
8:30 - 9:00 Continental Breakfast
9:00 - 9:50
David Wales (University of Cambridge)

Energy Landscapes and Discrete Path Sampling

9:50 - 10:20 Break
10:20 - 11:10
Dionisios Vlachos (University of Delaware)

Multiscale Methods for Stochastic Simulation

11:10 - 12:00
12:00 - 1:30 Lunch (on your own)

Afternoon Session

Discussion Leader: Kristen Fichthorn
1:30 - 2:20
2:20 - 2:50
2:50 - 3:40 Break