International Workshop on Multiscale Modelling of Materials for Energy Conversion Applications

Session

Session: Grand challenges in multiscale modelling (Click for details or select 'Detailed view')

Nov 8, 2012, 9:10 AM

Athens, Greece

Conveners

Session: Grand challenges in multiscale modelling (Click for details or select 'Detailed view')

• Marie-Liesse Doublet
• Wolfgang Wenzel

Session: Grand challenges in multiscale modelling (Click for details or select 'Detailed view')

• Ivan Kondov

4. ATK: An open platform for atomic-scale modeling

Dr Kurt Stokbro (QuantumWise A/S)

11/8/12, 9:10 AM

Grand challenges in multiscale modelling

Talk

Atomistix ToolKit (ATK) from QuantumWise is a platform for atomic-scale modeling that provides a user-friendly interface to a wide variety of state-of-the-art simulation codes, including DFT, tight-binding and classical potential methods developed by QuantumWise, as well as external software packages. The platform has a modular structure which allows for development of third-party plugins for...

2. Designing Nanoporous Materials for Hydrogen

Prof. George Froudakis (Department of Chemistry - University of Crete)

11/8/12, 9:55 AM

Grand challenges in multiscale modelling

Talk

A Multi-Scale computational approach, combining both quantum and classical methods, is used for both, evaluating the hydrogen storage capacity of different materials ‘in silico’, and designing novel materials with enhanced storage capacity. Accurate ab-initio methods employed for investigating the nature of hydrogen interaction with different types of nanoporous materials, while Grand...

16. Multiscale modelling on petascale supercomputers

Andrew Emerson (CINECA Computer Centre)

11/8/12, 11:10 AM

Grand challenges in multiscale modelling

Talk

The availability of High Performance Computing (HPC) has revolutionized many fields in science and engineering, allowing insights into phenomena which are not obtainable from experiment alone. However, using HPC facilities is daunting for many researchers who find that in order to exploit the resources effectively they must understand concepts of parallel computing and architectures,...

5. A service-oriented approach for multiscale materials modelling and current challenges

Dr Ivan Kondov (Kalrsruhe Institute of Technology)

11/8/12, 11:35 AM

Grand challenges in multiscale modelling

Talk

Macroscopic effects in complex materials arise from physical phenomena on multiple length (from nano- through micrometer) and time (from femto- through microsecond) scales and therefore properties of such materials can be predicted accurately basing on the properties of the contained building blocks. This makes not only the physical description easier to understand but also computer...

7. Multiscale Modelling with High Performance Architechtures

Prof. Wolfgang Wenzel (Karlsruhe Institute of Technology)

11/8/12, 2:00 PM

Grand challenges in multiscale modelling

Talk

I will give a brief overview of the goals and present status of the MMM@HPC project and its relation to applications and other activities in multiscale modelling and high-performance computing.

17. Divide-and-Conquer Learn-on-the-Fly: A Hybrid Quantum-Classical Approach for Simulating the Nanomechanical Properties of Metallic Systems

Jacek Dziedzic

11/8/12, 2:25 PM

Talk

Simulations performed with the molecular dynamics (MD) method constitute an important tool in the study of the mechanical properties of nanoscale systems. The MD method is classical in nature and its main limitations stem from the empirical nature of the employed potentials, whose functional form is postulated a priori, and from not taking the electronic effects explicitly into account. In...

15. A virtual scientific computational environment for mobile devices

Haneol Cho (Korea Institute of Science and Technology)

11/8/12, 2:50 PM

Grand challenges in multiscale modelling

Talk

Until now all client computers for scientific computation has been limited to windows and Linux powered workstations which are connected High Performance Computers (used as servers). The virtual scientific computational environment will move scientific computation from the desktop clients to mobile clients. Virtual scientific environment and Virtual network communication application (virtual...