Symposium I 334.67 Kb

The main purpose of this symposium is to provide the European materials science community with a broad overview of advances, challenges and accomplishments in the area of computational materials science. In particular, we are interested in atomic-scale studies based on the calculation of forces and the resulting dynamics. These studies are intended to give an accurate account of both the binding properties and the atomic structure. We are interested in both methodologies and applications for a range of systems including isolated clusters, large molecules of technological interest, supramolecular structures in interaction, or adsorbed at surfaces, and bulk systems for which nanostructural units can be clearly identified. Organic structures relevant to life science applications will also be considered.

Scope:

A large share of systems of interest in materials science and, more generally, in condensed matter physics and chemistry, are not firmly characterized experimentally from the structural point of view. Even though atomic-scale resolution is currently attainable in modern nanoscience experiments, it remains difficult to associate an unambiguous set of coordinates to many systems otherwise fully described in terms of measurable macroscopic physical and chemical properties. In addition, the structural evolution with temperature and the relevant underlying microscopic mechanisms are often not accessible to experimental observation, the inevitable output being the thermodynamic description that results from long time averages. These considerations also apply to many biological systems. In this case, structural determination is not only extremely challenging but it can be considered the ultimate goal following synthesis and characterization through spectroscopy techniques. Atomic-scale simulation methods are becoming increasingly important to circumvent the above difficulties, obtain reliable predictions and complement qualitative experimental analyses.

The main scope of our meeting is to monitor, critically discuss and review the latest advances of atomic-scale modeling in the area of nanoscience. The following considerations have been taken into account in the construction of the present proposal: a) the increasing availability of atomic-scale methods to describe materials on a computer with no sacrifice in terms of chemical bonding and interatomic forces accuracy, and b) the rapid growth of computational resources allowing simulations of more and more realistic system sizes and time intervals for essentially any kind of condensed matter system. From the atomic-scale point of view, the unifying approach among the different areas covering nanoscience applications is the use of molecular dynamics techniques as a main tool, complemented if needed by techniques like Monte Carlo or ad-hoc statistical mechanics schemes. The symposium will provide state-of-the-art information on the predictive power of these approaches, based on first principles and/or empirical description of interatomic interactions. The symposium will also be open to significant contributions from simulation of complex molecules of organic or biological interest, in particular when adsorbed on inorganic substrates. Specifically we will review the methodological advances that make such complex simulations feasible, in particular those which combine different levels of accuracy in the calculation of properties in different regions of space.

Hot topics to be covered by the symposium:

1. Density functional theory vs quantum chemical approaches: is there a way to compare their performances and test their reliability for realistic calculations?
2. Comparison of DFT with correlated methods to assess its accuracy
3. Impact of the exchange-correlation functionals on density functional theory
4. Quantum behavior of nuclei
5. First-principles molecular dynamics I: how much can we gain and at which price in terms of accuracy when using linear scaling methods?
6. First-principles molecular dynamics II: is the simulation of metallic systems at finite temperatures fully handled and understood? Which route has to be followed (Born-Oppenheimer, free energy dynamics with variable electronic occupation numbers?)
7. First principles molecular dynamics III: what are the most recent implementation advances? (real space methods, new dynamical algorithms)
8. Link between electronic and thermal behavior for transport
9. New ways to construct empirical potentials
10. Interesting applications of materials: molecular motors, nanocrystals, bio-inorganic interfaces, self-assembly, phase transitions in solids, biosystems

List of invited speakers:

1. Jörg Behler (Ruhr University, Bochum, Germany)
2. Dariusz Chrobak (University of Silesia inKatowice, Poland)
3. Luciano Colombo (University of Cagliari, Italy)
4. Davide Donadio (MPI for Polymer Research, Mainz, Germany)
5. Christine Goyhenex (IPCMS, Strasbourg, France)
6. Roman Martonak (Comenius University, Bratislava, Slovakia)
7. Sarah Harris (University of Leeds, UK)
8. Eduardo Hernandez (Instituto de Ciencia de Materiales de Madrid, Spain)
9. Angelos Michaelides (University College London, UK)
10. Christine Mottet (CINaM/CNRS, Marseille, France)
11. Andrei Ruban (Royal Institute of Technology, Stockholm, Sweden)
12. Chris Skylaris (University of Southampton, UK)

Symposium organizers:

Carlo Massobrio
Institut de Physique et de Chimie des Matériaux
23, rue du Loess, BP43
F-67034 Strasbourg Cedex 2
France
Phone: +33 388107040
Fax: +33 388107249
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Fabrizio Cleri
Institut d'Electronique, Microelectronique et Nanotechnologie
Université de Lille I
59652 Villeneuve d'Ascq
France
Phone: +33 320 197928
Fax: +33 320 197884
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Carla Molteni
King’s College London
Physics Department
Strand
London WC2R 2LS
UK
Phone: +44 20 7848 2170
Fax: +44 20 7848 2420
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Rafal Kozubski
Institute of Physics
Jagellonian University
Reymonta 4
30-059 Krakow
Poland
Phone: +48 12 663 57 16
Fax: +48 12 633 70 86
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