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

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
08:00-08:50
Check-In/Light Breakfast (Hosted by IPAM)
08:50-09:00
Welcome and Opening Remarks
09:00-09:50
Sidney Yip (Massachusetts Institute of Technology)
Atomic-Level Measures of Strength, Deformation and Reactivity
09:50-10:20
Break
10:20-11:10
Priya Vashishta (University of Southern California)
MULTIMILLION ATOM SIMULATIONS OF NANOSYSTEMS - STRUCTURAL TRANSFORMATIONS IN NANOCRYSTALS, DYNAMICS OF OXIDATION, AND HYPERVELOCITY IMPACT DAMAGE
11:10-12:00
Ashwin Ramasubramaniam (California Institute of Technology)
Discrete Dislocation Dynamics in Crystals

Afternoon Session

12:00-14:00
Lunch (on your own)
14:00-14:50
Efthimios (Tim) Kaxiras (Harvard University)
Multiscale modeling of materials
14:50-15:20
Break/Poster Session Set Up
15:20-16:10
Bo Persson (Forschungszentrum Jülich)
Contact Mechanics and Adhesion between Elastic Bodies with Randomly Rough surfaces
16:10-17:00
Uzi Landman (Georgia Institute of Technology)
Nanohydrodynamics, Friction Forces and Amontons’ Law:from the molecular to the macroscopic sca
17:00-19:00
Poster Session / Wine & Cheese Reception

Tuesday, October 18, 2005

Morning Session

Thin Film Growth
08:30-09:00
Continental Breakfast
09:00-09:50
Anupam Madhukar (University of Southern California)
Tetrahedrally Bonded Semiconductor Epitaxy: Maturing Technology, Immature Science?
09:50-10:20
Break
10:20-11:10
Peter Kratzer (Universität Duisburg-Essen)
Growth-related Structural and Electronic Properties of InAs Quantum Dots on GaAs
11:10-12:00
Christian Ratsch (Institute for Pure and Applied Mathematics)
A Level-Set Method for Epitaxial Growth and Self-Organization of Quantum Dots

Afternoon Session

12:00-14:00
Lunch (on your own)
14:00-14:50
Peter Smereka (University of Michigan)
Computational Methods for the Simulation of Epitaxial Growth
14:50-15:20
Break
15:20-16:10
Chaouqi Misbah (Centre National de la Recherche Scientifique (CNRS))
Surface instabilities driven by stress
16:10-17:00
Dimitri Vvedensky (Imperial College)
Multiscale Theory of Nanostructure Self-Organization on Surfaces

Wednesday, October 19, 2005

Morning Session

Elasticity, Transport, Catalysis
08:30-09:00
Continental Breakfast
09:00-09:50
Peter Voorhees (Northwestern University)
Multiscale Modeling of Quantum Dot Formation on Surfaces
09:50-10:20
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

Afternoon Session

12:00-14:00
Lunch (on your own)
14:00-14:50
Jean-Pierre Leburton (University of Illinois at Urbana-Champaign)
Title not available
14:50-15:20
Break
15:20-16:10
Karsten Reuter (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
First-principles statistical mechanics for heterogeneous catalysis
16:10-17:00
Jim Evans (Iowa State University)
From Atomic Scale Ordering to Mesoscale Spatial Patterns in Surface Reactions: A Heterogeneous Coupled Lattice-Gas (HCLG) Simulation Approach

Thursday, October 20, 2005

Morning Session

Nanostructures and Conclusion
08:30-09:00
Continental Breakfast
09:00-09:50
Jerry Bernholc (North Carolina State University)
Atomic Scale Design of Nanostructures
09:50-10:20
Break
10:20-11:10
David Tomanek (Michigan State University)
Designing Carbon-Based Nanotechnology on a Supercomputer
11:10-12:00
Michael Biehl (Rijksuniversiteit te Groningen)
Off-lattice KMC simulations of hetero-epitaxial growth: the formation of nano-structured surface alloys

Afternoon Session

12:00-14:00
Lunch (on your own)
14:00-14:50
Robert Rudd (Lawrence Livermore National Laboratory)
Connecting Atomistic and Continuum Level Modeling of Void Growth and Coalescence in Ductile Metals
14:50-15:20
Break
15:20-17:00
Panel Discussion

Friday, October 21, 2005

Morning Session

Discussion Leader: David Wales
Mini-Workshop: Time Acceleration Methods in Atomistic Simulations
08:00-08:55
Check-In/Light Breakfast (Hosted by IPAM)
08:55-09:00
Welcome and Opening Remarks
09:00-09:50
Graeme Henkelman (University of Texas at Austin)
Sintering dynamics of small Pd clusters on the MgO(100) surface
09:50-10:20
Break
10:20-11:10
Peter Bolhuis (Universiteit van Amsterdam)
Title not available
11:10-12:00
Normand Mousseau (University of Montreal)
POP-ART: The Properly-Obeying Probability Activation-Relaxation Technique

Afternoon Session

12:00-14:00
Lunch (on your own)
Discussion Leader: Art Voter
14:00-14:50
Steve Stuart (Clemson University)
Hyperdynamics Approaches to Energetically and Entropically Rare Events
14:50-15:20
Break/Poster Session Set Up
15:20-16:10
Blas Uberuaga (Los Alamos National Laboratory)
Parallel-Replica Dynamics: Method and Applications
16:10-17:00
Kristen Fichthorn (Pennsylvania State University)
Time Acceleration Methods in Atomistic Simulations
17:00-19:00
Poster Session / Wine & Cheese Reception

Saturday, October 22, 2005

Morning Session

Mini-Workshop: Time Acceleration Methods in Atomistic Simulations
Discussion Leader: Graeme Henkelman
08:30-09:00
Continental Breakfast
09:00-09:50
David Wales (University of Cambridge)
Energy Landscapes and Discrete Path Sampling
09:50-10:20
Break
10:20-11:10
Dionisios Vlachos (University of Delaware)
Multiscale Methods for Stochastic Simulation
11:10-12:00
Jacques Amar (University of Toledo)
Simulating Extended Time and Length Scales using Parallel Kinetic Monte Carlo and Parallel Accelerated Dynamics

Afternoon Session

12:00-13:30
Lunch (on your own)
Discussion Leader: Kristen Fichthorn
13:30-14:20
Francesco Montalenti (Università di Milano - Bicocca)
Tackling the time-scale problem in molecular dynamics simulations of rare events: the temperature-accelerated dynamics method
14:20-14:50
Yannis Kevrekides (Princeton University)
An equation-free approach to accelerating complex/multiscale simulations
14:50-15:40
Break
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