Computational Nanoscience: Do It Yourself!

NIC Winter School, 14 - 22 February 2006, Forschungszentrum Jülich

Scope

Computational science plays an ever increasing role in understanding materials and molecular systems. The nanometer scale in particular is governed by the laws of quantum mechanics, which calls for electronic structure theory in order to address questions related to stability of structures, chemical processes or spectral properties. This hands-on NIC Winter School focuses on the application of modern electronic structure calculations and dynamical simulation techniques covering aspects of solid state and surface science, chemical reactions and dynamics, as well as the structure and properties of large molecules and clusters. The School will provide a practical introduction to the theory behind and handling of pertinent software packages through practicals and tutorials in small groups using four codes. The full-potential linearized augmented plane wave code FLEUR and the Korringa-Kohn-Rostocker Green function code KKR-GF, the ab initio (Car-Parrinello) molecular dynamics simulation package CPMD, and the highly efficient quantum chemistry code TURBOMOLE. Although very different in concept and application focus, all these codes are well-known prototypical representatives and are used in various supercomputer centres around the world.

This School about "electronic structure at work" is tailored for PhD students and Postdocs with a solid background in basic quantum mechanics coming from physics, chemistry, material science and related disciplines. The School combines lectures in the morning, which elucidate the theoretical concepts and numerical procedures, with practical sessions in the afternoon. Within these practicals, bridges will be built from simple test examples up to realistic research problems. It is the aim of this NIC Winter School that participants gain a broad but nevertheless deep understanding of what state-of-the-art electronic structure methods can currently achieve.

Proceedings

The proceedings have been published in the NIC Series:
NIC Series Volume 31:
Computational Nanoscience: Do It Yourself! - Lecture Notes
Johannes Grotendorst, Stefan Blügel, Dominik Marx (Editors)
Winter School, 14 - 22 February 2006,
Forschungszentrum Jülich
ISBN 3-00-017350-1
February 2006, 522 pages
Computational Nanoscience: Do It Yourself! - Lecture Notes (pdf, 10 MB)

Posters

Computational Nanoscience: Do It Yourself! - Poster Presentations
Johannes Grotendorst, Dominik Marx, Alejandro Muramatsu (Editors)
February 2006, 61 pages
 "Computational Nanoscience: Do It Yourself!" 2006 - Poster Presentations (PDF, 408 kB)