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Day 1 - April, 19th 2010

Matrials Informatics Day 1

• 08:45 to 09:00 - Welcome
• 09:00 to 09:40 - James Phillips
  
  Chemical Scales and Structural Diagrams
• 09:40 to 10:20 - Alessandro De Vita
  
  Modelling Chemo-Mechanical properties of Materials
• 10:20 to 10:50 - Coffee Break
• 10:50 to 11:30 - Anubhav Jain
  
  High-Throughput Materials Design: Density Functional Theory Calculations on all Reported Crystal Structures and Beyond
• 11:30 to 12:10 - Artem Oganov
  
  Computational discovery of novel materials through evolution
• 12:10 to 14:00 - Lunch Break
• 14:00 to 14:40 - Chris Pickard
  
  Crystal structures from nothing - new materials from random numbers
• 14:40 to 15:20 - Giorgos Fagas
  
  Semiconductor Nanowire Simulation for Technology Design
• 15:20 to 15:50 - Coffee Break
• 15:50 to 16:30 - John Kilner
  
  Searching for New Materials for ITSOFC’s: pragmatism vs. insight
• 16:30 to 17:10 - Stefano Curtarolo
  
  Data, methods and search strategies for metal catalysts

Day 2 - April, 20th 2010

Materials Informatics Day 2

• 09:00 to 09:40 - Ole Andersen
  
  Designing nickelate heterostructures with Fermi surfaces like those of high-temperature superconducting cuprates
• 09:40 to 10:20 - Thomas Bligaard
  
  Towards computational design of heterogeneous catalysts
• 10:20 to 10:50 - Coffee Break
• 10:50 to 11:30 - Thomas Hammerschmidt
  
  Modelling TCP Phase Formation in Ni-Based Superalloys
• 11:30 to 12:10 - Tilmann Hickel
  
  Computational phase studies: Deriving free energies and phase transitions from first principles
• 12:10 to 14:00 - Lunch Break
• 14:00 to 14:40 - Ursula Kattner
  
  The CALPHAD Method as a Tool for Materials Informatics
• 14:40 to 15:20 - Krishna Rajan
  
  Statistical Learning for Materials Design and Discovery
• 15:20 to 15:50 - Coffee Break
• 15:50 to 16:30 - Peter Middendorf
  
  Multi-level modeling approach for textile reinforced composites
• 16:30 to 17:10 - Vincent Crespi
  
  Materials Design: Lessons from Photonics, Entropy and Good Old-fashioned Experience

Day 3 - April, 21st 2010

Materials Informatics Day 3

• 09:00 to 09:40 - Peter Galek
  
  Towards knowledge-based design & control of crystal form
• 09:40 to 10:20 - Petros Souvatzis
  
  First principles theory of lattice dynamics under finite temperature, and temperature induced phase transitions
• 10:20 to 10:50 - Coffee Break
• 10:50 to 11:30 - Bruce Harmon
  
  Exascale Computing and Materials Discovery – Get Ready
• 11:30 to 12:10 - Jose Luis Martins
  
  Optimization of structures in first-principles calculations
• 12:10 to 14:00 - Lunch Break
• 14:00 to 14:40 - Richard Hennig
  
  Ab Initio Prediction of High-Pressure Crystal Structure Formation in Li-Be
• 14:40 to 15:00 - Coffee Break
• 15:00 to 15:20 - Ask H. Larsen
  
  Computational materials design using smooth interpolation in the periodic table
• 15:20 to 15:40 - Matthew Dyer
  
  LDA+U Calculations of the Electronic Structure of CaCu3Ti4O12
• 15:40 to 16:00 - David Landis
  
  Computational Materials Repository
• 16:00 to 16:20 - Pier Luca Palla
  
  Combined continuum/atomistic modeling of elasticity in nanostructured materials
• 16:20 to 16:30 - Closing word