Structural Transitions in Solids: Theory, Simulations, Experiments and Visualization Techniques

July 8, 2009 to July 11, 2009

Location : CECAM-USI, Lugano, Switzerland

Details	Participants	Program	Abstracts	Files	Report
Polarization Effects and Phase Equilibria in High Energy Density PVDF-Based Polymers Marco Buongiorno Nardelli Molecular systems at high pressure: melting and polymorphism in methane and nitrogen Davide Donadio, Leonardo Spanu, Giulia Galli Do We Still Need to Do High-Pressure Experiments? Malcom McMahon, E. Gregoryanz, L.F. Lundegaard, I. Loa, C. Guillaume, G. Stinton, M. Marques, G.J. Ackland, R.J. Nelmes Phase behavior of MgSiO3 pyroxenes at high pressure using a combination of atomistic simulation methods Sandro Jahn, Roman Martoňák Recent Metadynamics Studies of High-pressure Finite Temperature Phase Transitions Dennis Klug, Jian Sun, Roman Matonak Crystal fingerprint space: a novel paradigm to study crystal structures sets Mario Valle Evolutionary crystal structure prediction and energy landscape: new tools and new language for materials research Artem Oganov, Yanming Ma, Andriy O. Lyakhov, Mario Valle, Mikhail Eremets, Vladimir Solozhenko, Guoying Gao Cluster Expansion mapping of ab initio calculations: an application to solid solutions. Alessio Meyer, P. D'Arco, R. Dovesi Neural Network Potentials for Multicomponent Systems Jörg Behler Unravelling the mechanism of pressure induced amorphization of phase change materials Marco Bernasconi, S. Caravati, T. D. Kuehne, M. Krack, M. Parrinello Surface Induced Crystallization in Supercooled Tetrahedral Liquids Tianshu Li, Davide Donadio, Luca Ghiringhelli, Giulia Galli Global exploration of the energy landscape of solids and molecules on the ab initio level Klaus Doll Symmetry-Bias Monte Carlo. An Attempt at Molecular Simulation of the Early Stages of Crystallization angelo gavezzotti Simulating Orientational Specificity in the Growth of Calcite on Self-Assembled Monolayers David Quigley, C. L. Freeman, P.M. Rodger, D. M. Duffy J. H. Harding Prediction of solid compounds at elevated temperatures and pressures via global exploration of their enthalpy landscapes Christian Schoen Towards more accurate organic crystal energy landscapes Sally Price New methods of computing melting and solid-solid phase boundaries Anatoly Belonoshko CaCO3 nanoparticles in water Paolo Raiteri, Dino D. Spagnoli and Julian D. Gale Nucleation and growth in nanocrystals: insights from transition path sampling simulations Christoph Dellago Prediction & Determination of the structural parameters of incommensurate crystal structure in Ca & Sc at high pressure Rajeev Ahuja, Sergiu Arapan DEVELOPMENT OF SEMI-EMPIRICAL ATOMISTIC POTENTIALS mike baskes Unexpected Magnetism in Group IIA-Metal Silicides Eduardo Cuervo-Reyes Efficient path sampling in multiple state transition networks Jutta Rogal, Peter Bolhuis Phase Transition and Electronic State Modification in 3d1 Perovskite Titanates Luis Craco, S.Leoni, M.S. Laad, H. Rosner, and E. Mueller-Hartmann On the pressure-driven transformations of silver halides: a first-principles Landau potential for the post-rocksalt phase transitions of AgI Michele Catti Structure and Superconductivity under pressure in the new Fe based superconductors Gaston Garbarino Lone pairs dynamics under pressure salah eddine boulfelfel, Stefano Leoni Structural prediction - a tool for the investigation of chemical bonding. John Tse The Substantiation of the Energy Landscape Concept in Chemistry Martin Jansen the structure of liquids James Martin Using first principles derived force fields for exploring the potential energy surface of porous hybrid materials Rochus Schmid, Saeed Amirjalayer, Maxim Tafipolsky SUPRAMOLECULAR AND CONFORMATIONAL ISOMERSIM IN POROUS HYBRID MATERIALS ON THE EXAMPLE OF A 3,6 Saeed Amirjalayer, Rochus Schmid Maximal transition paths for phase transitions with no group-subgroup relations between the phases Mois ilia Aroyo, J. M. Perez-Mato, C. Capillas Interactive evaluation and visualization of quantum chemistry data on GPU Yun Jang Changing shape under pressure: modelling nanoparticles by metadynmaics Carla Molteni Structural transformations of carbon under high pressure: Beyond diamond Jian Sun, Dennis D. Klug, and Roman MARTOŇÁK Metadynamics based on coordination number for CdSe nanocrystals under pressure Giorgia Fugallo Structure, Electrostatic and Structural Properties of CdSe Nanocrystals Eran Rabani Phenomenology of Mott insulator-superconducting metal pressure induced transitions Erio Tosatti Predicting the phase diagram of magnetic materials: the case of MnAs Stefano Sanvito Ab initio random structure searching - exploring structure space with random numbers Chris Pickard Metals under high-pressure: a first-principles theory Sergei Simak Proton ordering transitions in ices Ben Slater, G. A. Tribelloa, C. Salzmann, F. Cora, J. D. Gale Predicting structures of solids using ab initio density functional theory Richard Needs Ab initio molecular dynamics of planetary fluids Sandro Scandolo