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Day 1 - July, 8th 2009

Welcome

• 09:00 to 09:15 - Registration

SESSION 1: Experiments and Simulations

• 09:15 to 09:45 - Malcom McMahon
  
  Do We Still Need to Do High-Pressure Experiments?
• 09:45 to 10:15 - Dennis Klug
  
  Recent Metadynamics Studies of High-pressure Finite Temperature Phase Transitions
• 10:15 to 10:45 - Martin Jansen
  
  The Substantiation of the Energy Landscape Concept in Chemistry
• 10:45 to 11:15 - Coffee Break

SESSION 2: Experiments

• 11:15 to 11:45
• 11:45 to 12:15 - James Martin
  
  the structure of liquids
• 12:15 to 12:45 - Gaston Garbarino
  
  Structure and Superconductivity under pressure in the new Fe based superconductors
• 12:45 to 14:15 - Lunch Break

SESSION 3: Solid and Mechanisms

• 14:15 to 14:45 - Marco Bernasconi
  
  Unravelling the mechanism of pressure induced amorphization of phase change materials
• 14:45 to 15:15 - Marco Buongiorno Nardelli
  
  Polarization Effects and Phase Equilibria in High Energy Density PVDF-Based Polymers
• 15:15 to 15:45 - Mois ilia Aroyo
  
  Maximal transition paths for phase transitions with no group-subgroup relations between the phases
• 15:45 to 16:00 - Coffee Break

SESSION 4: Finite Systems and Visualization

• 16:00 to 16:30 - David Quigley
  
  Simulating Orientational Specificity in the Growth of Calcite on Self-Assembled Monolayers
• 16:30 to 17:00 - Paolo Raiteri
  
  CaCO3 nanoparticles in water
• 17:00 to 17:30 - Yun Jang
  
  Interactive evaluation and visualization of quantum chemistry data on GPU
• 17:30 to 19:00 - Poster Session

Day 2 - July, 9th 2009

SESSION 5: Path-oriented Methods

• 09:00 to 09:30 - Christoph Dellago
  
  Nucleation and growth in nanocrystals: insights from transition path sampling simulations
• 09:30 to 10:00 - Jutta Rogal
  
  Efficient path sampling in multiple state transition networks
• 10:00 to 10:30 - salah eddine boulfelfel
  
  Lone pairs dynamics under pressure
• 10:30 to 11:00 - Coffee Break

SESSION 6 : Lanscape(s), Session 1

• 11:00 to 11:30 - Artem Oganov
  
  Evolutionary crystal structure prediction and energy landscape: new tools and new language for materials research
• 11:30 to 12:00 - Sally Price
  
  Towards more accurate organic crystal energy landscapes
• 12:00 to 12:30 - Christian Schoen
  
  Prediction of solid compounds at elevated temperatures and pressures via global exploration of their enthalpy landscapes
• 12:30 to 14:00 - Lunch Break

SESSION 7: Metadynamics

• 14:00 to 14:30 - Carla Molteni
  
  Changing shape under pressure: modelling nanoparticles by metadynmaics
• 14:30 to 15:00 - Jian Sun
  
  Structural transformations of carbon under high pressure: Beyond diamond
• 15:00 to 15:30 - Sandro Jahn
  
  Phase behavior of MgSiO3 pyroxenes at high pressure using a combination of atomistic simulation methods
• 15:30 to 16:00 - Giorgia Fugallo
  
  Metadynamics based on coordination number for CdSe nanocrystals under pressure
• 16:00 to 16:20 - Coffee Break

SESSION 8 : Potentials

• 16:20 to 16:50 - mike baskes
  
  DEVELOPMENT OF SEMI-EMPIRICAL ATOMISTIC POTENTIALS
• 16:50 to 17:20 - Jörg Behler
  
  Neural Network Potentials for Multicomponent Systems
• 17:20 to 17:50 - Eran Rabani
  
  Structure, Electrostatic and Structural Properties of CdSe Nanocrystals
• 17:50 to 18:20 - Rochus Schmid
  
  Using first principles derived force fields for exploring the potential energy surface of porous hybrid materials

Day 3 - July, 10th 2009

SESSION 9 : Mott Physic, Phase Transitions

• 09:00 to 09:30 - Erio Tosatti
  
  Phenomenology of Mott insulator-superconducting metal pressure induced transitions
• 09:30 to 10:00 - Luis Craco
  
  Phase Transition and Electronic State Modification in 3d1 Perovskite Titanates
• 10:00 to 10:30 - Stefano Sanvito
  
  Predicting the phase diagram of magnetic materials: the case of MnAs
• 10:30 to 11:00 - Coffee Break

SESSION 10 : Landscape(s), Session 2

• 11:00 to 11:30 - John Tse
  
  Structural prediction - a tool for the investigation of chemical bonding.
• 11:30 to 12:00 - Mario Valle
  
  Crystal fingerprint space: a novel paradigm to study crystal structures sets
• 12:00 to 12:30 - Chris Pickard
  
  Ab initio random structure searching - exploring structure space with random numbers
• 12:30 to 13:00 - Rajeev Ahuja
  
  Prediction & Determination of the structural parameters of incommensurate crystal structure in Ca & Sc at high pressure
• 13:00 to 14:30 - Lunch Break

SESSION 11 : Melting and Crystallization

• 14:30 to 15:00 - Anatoly Belonoshko
  
  New methods of computing melting and solid-solid phase boundaries
• 15:00 to 15:30 - Davide Donadio
  
  Molecular systems at high pressure: melting and polymorphism in methane and nitrogen
• 15:30 to 16:00 - Tianshu Li
  
  Surface Induced Crystallization in Supercooled Tetrahedral Liquids
• 16:00 to 16:30 - angelo gavezzotti
  
  Symmetry-Bias Monte Carlo. An Attempt at Molecular Simulation of the Early Stages of Crystallization
• 16:30 to 16:50 - Coffee Break

SESSION 12 : First principles

• 16:50 to 17:20 - Sergei Simak
  
  Metals under high-pressure: a first-principles theory
• 17:20 to 17:50 - Michele Catti
  
  On the pressure-driven transformations of silver halides: a first-principles Landau potential for the post-rocksalt phase transitions of AgI
• 17:50 to 18:20 - Ben Slater
  
  Proton ordering transitions in ices

Day 4 - July, 11th 2009

SESSION 13 : Ad initio

• 09:30 to 10:00 - Richard Needs
  
  Predicting structures of solids using ab initio density functional theory
• 10:00 to 10:30 - Sandro Scandolo
  
  Ab initio molecular dynamics of planetary fluids
• 10:30 to 11:00 - Klaus Doll
  
  Global exploration of the energy landscape of solids and molecules on the ab initio level
• 11:00 to 11:30 - Coffee Break

SESSION 14 : Ad initio, ad finem

• 11:30 to 12:00 - Alessio Meyer
  
  Cluster Expansion mapping of ab initio calculations: an application to solid solutions.
• 12:00 to 12:30 - Eduardo Cuervo-Reyes
  
  Unexpected Magnetism in Group IIA-Metal Silicides
• 12:30 to 13:00