From High Precision Electronic Structure to Classical Molecular Dynamics

From Centrum Komputerów Dużej Mocy, ICM Uniwersytet Warszawski

Two day workshop held at ICM, 29-30 October 2009

Instructors: Dr. Alexander Mavromaras (Materials Design), Dr. Rene Windiks (Windiks Consulting)

Abstract

As higher performance requirements and shrinking resources are pushing the development of novel materials and processes and as accurate measurements are becoming increasingly costly and time consuming, modeling and simulations have emerged as an indispensible complement to experimentation in industrial materials engineering. Based on rigorous electronic structure theory on the one hand and advanced statistical and dynamics methods on the other hand, computations enable rapid prescreening, focused design of experiment, and they provide systematic materials property data, thus increasing R&D efficiency and fuelling innovation.

The goal of the workshop is to give a practical introduction to modern atomistic computational methods based on density functional theory (DFT) and force field methods as implemented in the MedeA platform. During the workshop we will employ VASP 5 functionality like specialized gradient based potentials and hybrid potentials for an accurate description of structure and electronic properties of ferroelectric materials. Building on the hybrid functional approach we can predict optical properties with good precision while linear response gives us access to dielectric materials. Energy barriers for simple reactions are studied using transition state search, while the force-field based code LAMMPS is employed to study ionic systems and materials governed by dispersion interactions.

All application examples will be carried out within the software platforms MedeA (“Materials Exploration and Design Analysis”). MedeA is a comprehensive environment for computer assisted design of materials. MedeA integrate state-of-the-art numerical computer programs (VASP, Phonon, Gibbs, LAMMPS) with experimental structure databases (ICSD, Pauling, Pearson, NCD) and convenient graphical user interfaces. In combination, these tools allow for computing structural, mechanical, thermal, chemical, electronic, optical, and magnetic properties of solid bulk and defect materials, interfaces, molecules/adsorbates and of fluids and fluid solid interactions.

Agenda

The detailed agenda can be downloaded here

Practical Information

• Participation in the workshop is free of charge
• We ask for prior registration, since the number of participants is limited by the size of the teaching laboratory
• Registration can be completed by sending an e-mail to medea2009@icm.edu.pl
• Participants coming from outside Warsaw may use one of the following hotels. Accomodation costs are covered by participants
• Trainig will take place at ICM/G site, al. Żwirki i Wigury 93 (Warsaw), room 3085, see the following map
• Tutorials and lectures will be given in English

Additional Information

In case of questions please send an e-mail to medea2009@icm.edu.pl