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National Science Foundation/European Commission Workshop: Methods in Computational Materials Science

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San Francisco, 15-16 April, 2004

Report Prepared by:

James R. Chelikowsky, University of Minnesota, US
Esteban P. Busso, Imperial College London, UK

List of Contributors

Contributor Subject
Acharya, Amit — Carnegie mellon, US Reduction of Degrees of Freedom in Nonlinear Systems
Anand, Lallit — MIT, US Crystal Plasticity and Grain Boundary Slip and Separation
Andriotis, Antonis — Foundation for Research and Technology, Hellas, Greece Tight Binding Molecular Dynamics: An Efficient Computational Tool for Studying Transport Properties of C- and Si-based Branched Nanotubes
Arias, Tomas — Cornell, US Rigorous Multiscale DFT
Bachlechner, Martina — West Virginia University, US Molecular Dynamics of Silicon/Silicon Nitride Interfaces
Bernholc, Jerzy — NC State, US Nanoscale and Molecular Computing
Brenner, Donald — NC State, US First Principles and Molecular Modeling Studies of AlN Deposition
Busso, Esteban — Imperial College, UK A Multiscale Crystallographic Approach for Materials with Heterogeneous Microstructures
Car, Roberto — Princeton, US Recent Advances in First Principles Molecular Dynamics
Cargnoni, Fausto — CNR-ISTM, Italy Studies of Semiconductor Surfaces, Point Defects and Thermoelectric Materials
Chelikowsky, James — University of Minnesota, US Predicting the Optical and Electronic Properties of Semiconductors at the Nanoscale
Chou, Mei-Yin — Georgia Institute of Technology, US Electronic Quantum Size Effects in Metal Thin Films
Cohen, Marvin — University of California at Berkeley, US Conceptual and Computational Progress in Modeling Materials
Coupez, Thierry — Ecole National Superleure des Mines de Paris, France Numerical Simulation of Material Forming Processes
Dederichs, P.H. — IFF, Juelich, Germany Exchange Interactions and Curie Temperatures in Dilute Magnetic Semiconductors
Estrin, Yuri — Claustal University of Technology, Germany Modeling of Strength, Thermal Stability and Manufacturing of Bulk Nanoscale Materials
Fischer, F.D. — Institute of Mechanics, Montanuiversität Leoben and Erich, Austria Modeling of Precipitation in Complex Multiphase Systems from Monte Carlo Simulation to Multicomponent Diffusion
Freund, L.B. — Brown University, US Computation in the Study of Strain-Coupled Processes in Small Semiconductor Material Structures
Glotzer, Sharon — University of Michigan, US Materials Theory and SImulation for Bio-Inspired Nanofabrication: Challenges and Opportunities
Gránásy, László — Research Insitute for Solid State Physics and Optics, Hungary Phase Field Theory of Polycrystalline Freezing in Far-From-Equilibrium Liquids
Greiner, A. — IMTEK, University of Freiburg, Germany Micro-Powder Injection Molding: A Multiscale Materials Modeling and Process Simulation Challenge
Haber, Robert — University of Illinois, US Space-Time Discontinuous Galerkin Models for Multiscale Materials Modeling
Harding, J.H. — University College, UK Simulating Growth at Interfaces and Heterointerfaces: A Multiscale Problem
Ivankovic, Alojz — University College Dublin, Ireland FV Modeling of Fractures in Polymers
Kalia, Rajiv — University of Southern California, US Dynamic Fracture in Nanostructured Materials
Kelly, Paul — University of Twente, The Netherlands Parameter-free Electronic Transport: Spintronics and Molecular Electronics
Kroll, Daniel — University of Minnesota, US Mesoscale Modeling of Soft Condensed Matter: Application to Complex Fluids and Membranes
Kurzydlowski, Krzysztof — Warsaw University of Technology, Poland Quantitative Description and Modeling of Microstructure Sensitive Properties of Engineering Materials
Louie, Steven — University of California at Berkeley, US Computing the Optical, Transport and Mechanical Properties of Solids and Nanostructures
Marder, Michael — University of Texas, US Atomic Effects in Fracture
Marian, J. — Universidad Politecnica de Madrid, Spain MD Modeling of Defects in Fe and Their Interactions
Mitas, Lubos — North Carolina State University Quantum Monte Carlo Methods for the Electronic Structure Problem in Materials
Müller, Marcus — Johannes Gutenberg Universitat, Sweden Coarse-grained Models for Interfaces and Surfaces of Soft Matter
Phillips, Rob — CalTech, US Biological Machines as Materials: Multiscale Challenges at the Physics/Biology Interface
Rehr, John — University of Washington, US Computational Materials Science Network (US DOE)
Rikvold, Per Arne — Florida State University, US Dependence of Interface Mobility and Nucleation Rates on the Detailed Transition Probabilities in Kinetic Monte Carlo
Robbins, Mark — Johns Hopkins University, US Strategies for Multi-scale Modeling of Friction, Adhesion and Nano-Fluidics
Schmauder, Siegfried — IMWF, University of Stuttgart, Germany From Atomistics to Material Behavior
Schrefl, Thomas — Vienna University of Technology, Austria Multiscale Modeling of Magneto-Electronic Devices
Selinger, Robin — Catholic University, US Two-Dimensional Studies of Dislocation Patterning and Size Effects in Plasticity
Shluger, Alexander — University College, London, UK Multiscale Computational Modeling of Defect Processes at Oxide Interfaces
Sinnott, Susan B. —University of Florida Computational Investigation of Fluorocarbon Plasma Modification of Polymers
Spaldin, Nicola — University of California at Santa Barbara, US Computational Design of New Spintronic Materials
Voter, Arthur — Los Alamos National Laboratory, US Accelerated Molecular Dynamics Methods
Van Swygenhoven, Helena — Paul Scherrer Institute, Switzerland Size Effects in Mechanical Properties: Synergies Between Simulations and Experiments