Computation and Visualization of Electronic Structure in Complex Materials

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Two day workshop held at ICM, 16-17 October 2008

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

Abstract

The computational prediction of physical and chemical properties of new and complex materials from ab initio requires a detailed assessment of their electronic structure. Over the last decades sophisticated numerical methods in combination with ever-increasing compute power have become essential in complementing and interpreting experimental results, selecting promising candidates for new functional materials, or even for the design and optimization of application specific materials. The goal of the training is to give a practical introduction to modern computational methods based on density functional theory (DFT). One part of the workshop is a brief discussion of the most common approaches together with their capabilities and limits. The main part of the training consists of practical tutorials presenting and exercising case studies of electronic structure calculations for industry-relevant metallic and semiconductor.These application examples will be carried out within the software platforms MedeA ("Materials Exploration and Design Analysis") and GoVASP. Both software packages are comprehensive environments for computer assisted design of materials. They integrate state-of-the-art numerical computer programs (VASP, Phonon, Electra, Gibbs) 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 bulk and defect materials, layers, surfaces, interfaces and molecules/adsorbates. The main focus of the workshop is on the calculation and visualization of electronic properties, namely charge densities, band structures, electronic densities of states and Fermi surfaces. The results of the calculations provide an insight into the nature of chemical bonds as well as of electronic transport properties. More information on the MedeA platform can be found on Materials Design website www.materialsdesign.com . A detailed overview of GoVASP capabilities can be found at www.govasp.com.

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 medea2008@icm.edu.pl
• Participants coming from outside Warsaw may use one of the following hotels. Accomodations 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 medea2008@icm.edu.pl