Computational Nanoscience: Do It Yourself!
NIC Winter School
Forschungszentrum Jülich
14 - 22 February 2006
Scope | Committee | Programme | Proceedings | Posters
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.
Participants of the Winter School "Computational Nanoscience: Do It Yourself!" 2006
Committee
Scientific Programme Committee:
Johannes Grotendorst, Central Institute for Applied Mathematics, Forschungszentrum Jülich
Stefan Blügel, Institute of Solid State Research, Forschungszentrum Jülich
Dominik Marx, Chair of Theoretical Chemistry, Ruhr-Universität Bochum
The organizing team at Forschungszentrum Jülich includes
Yasmin Abdel-Fattah, Rüdiger Esser, Monika Marx, Bettina Scheid
Venue
The Winter School will be held at the
Forschungszentrum Jülich, Jülich, Germany
Central Institute for Applied Mathematics
Rotunda, building 16.4
Programme
Programme as pdf-file: 
Programme of Winter School "Computational Nanoscience: Do It Yourself!" 2006 (PDF, 100 kB)
Tuesday, 14 February 2006
| 13:00-14:00 | Registration |
| 14:00-14:15 | Opening Remarks Johannes Grotendorst, NIC, Central Institute for Applied Mathematics, Forschungszentrum Jülich |
| 14:15-15:15 | Ab Initio Electronic Structure Calculations: Status and Challenges Matthias Scheffler, Theory Department, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin |
| 15:15-16:15 | Introduction to Hartree-Fock and CI Methods Volker Staemmler, Chair of Theoretical Chemistry, Ruhr-Universität Bochum |
| 16:15-16:45 | Coffee Break |
| 16:45-17:45 | Introduction to Density Functional Theory Robert O. Jones, Institute of Solid State Research, Forschungszentrum Jülich |
| 18:00-20:00 | Reception and Get-Together |
Wednesday, 15 February 2006
| 09:00-10:00 | The Pseudopotential Plane Wave Approach Bernd Meyer, Chair of Theoretical Chemistry, Ruhr-Universität Bochum |
| 10:00-11:00 | The Full-Potential Linearized Augmented Plane Wave Method Stefan Blügel, Institute of Solid State Research, Forschungszentrum Jülich |
| 11:00-11:30 | Coffee Break |
| 11:30-12:30 | Introduction to Parallel Computing Bernd Mohr, NIC, Central Institute for Applied Mathematics, Forschungszentrum Jülich |
| 12:30-14:00 | Lunch break |
| 14:00-15:00 | Parallel Linear Algebra Methods Bernd Körfgen, NIC, Central Institute for Applied Mathematics, Forschungszentrum Jülich |
| 15:00-18:00 | Practical Session 1: Parallel Linear Algebra |
Thursday, 16 February 2006
| 09:00-10:00 | The Korringa-Kohn-Rostoker (KKR) Green Function Method I. Electronic Structure of Periodic Systems Phivos Mavropoulos, Institute of Solid State Research, Forschungszentrum Jülich |
| 10:00-11:00 | Basis Sets, Accuracy, and Calibration in Quantum Chemistry Thomas Müller, NIC, Central Institute for Applied Mathematics, Forschungszentrum Jülich |
| 11:00-11:30 | Coffee Break |
| 11:30-12:30 | Molecular Dynamics - Vision and Reality Godehard Sutmann, NIC, Central Institute for Applied Mathematics, Forschungszentrum Jülich |
| 12:30-14:00 | Lunch break |
| 14:00-15:00 | An Introduction to Ab Initio Molecular Dynamics Simulations Dominik Marx, Chair of Theoretical Chemistry, Ruhr-Universität Bochum |
| 15:00-18:00 | Practical Session 2: Getting Familiar with the Codes |
Friday, 17 February 2006
| 09:00-10:00 | On Exchange-Correlations Functionals (LDA and GGA) Robert O. Jones, Institute of Solid State Research, Forschungszentrum Jülich |
| 10:00-11:00 | Spin-Polarized DFT Calculations and Magnetism Rudolf Zeller, Institute of Solid State Research, Forschungszentrum Jülich |
| 11:00-11:30 | Coffee Break |
| 11:30-12:30 | Surface Phase Diagrams from Ab Initio Thermodynamics Bernd Meyer, Chair of Theoretical Chemistry, Ruhr-Universität Bochum |
| 12:30-14:00 | Lunch break |
| 14:00-18:00 | Practical Session 3: Determining the Structure of Solids, Liquids, and Clusters |
| 18:00-20:00 | Poster Session (Contributions from Participants) Catered Meal |
Saturday, 18 February 2006
| 09:00-18:00 | Practical Session 4: Pick Your Favored Problem and Work on It |
| 12:30-14:00 | Catered Lunch |
Sunday, 19 February 2006
| 10:00-21:00 | Excursion to Cologne with City Tour by Bus, Guided Tour of the Cathedral, and Dinner |
Monday, 20 February 2006
| 09:00-10:00 | Beyond Hartree-Fock: MP2 and Coupled Cluster Methods for Large Systems Christof Hättig, Institute of Nanotechnology, Forschungszentrum Karlsruhe |
| 10:00-11:00 | Non-Collinear Magnetism: Exchange Parameter and TC Gustav Bihlmayer, Institute of Solid State Research, Forschungszentrum Jülich |
| 11:00-11:30 | Coffee Break |
| 11:30-12:30 | The Korringa-Kohn-Rostoker (KKR) Green Function Method II. Impurities and Clusters in the Bulk and on Surfaces Peter H. Dederichs, Institute of Solid State Research, Forschungszentrum Jülich |
| 12:30-14:00 | Lunch break |
| 14:00-18:00 | Practical Session 5: Computing Properties of Solids, Liquids, and Clusters |
Tuesday, 21 February 2006
| 09:00-10:00 | Free Energy and Rare Events in Molecular Dynamics Nikos L. Doltsinis, Chair of Theoretical Chemistry, Ruhr-Universität Bochum |
| 10:00-11:00 | Time-Dependent Density Functional Theory Nikos L. Doltsinis, Chair of Theoretical Chemistry, Ruhr-Universität Bochum |
| 11:00-11:30 | Coffee Break |
| 11:30-12:30 | The Optimized Effective Potential Method and LDA + U Stefan Kurth, Theoretical Physics, Freie Universität Berlin |
| 12:30-14:00 | Lunch break |
| 14:00-18:00 | Practical Session 6: Advanced Applications |
Wednesday, 22 February 2006
| 9:00-10:00 | Molecular Dynamics Beyond the Born-Oppenheimer Approximation: Mixed Quantum-Classical Approaches Nikos L. Doltsinis, Chair of Theoretical Chemistry, Ruhr-Universität Bochum |
| 10:00-11:00 | Ab Initio Description of Electronic Transport Daniel Wortmann, Institute of Solid State Research, Forschungszentrum Jülich |
| 11:00-11:30 | Coffee Break |
| 11:30-12:30 | Many-Body Perturbation Theory: The GW Approximation Christoph Friedrich, Institute of Solid State Research, Forschungszentrum Jülich |
| 12:30-12:45 | Closing Remarks Johannes Grotendorst, NIC, Central Institute for Applied Mathematics, Forschungszentrum Jülich |
| 12:45-14:00 | Lunch |
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
All participants were kindly invited to submit posters on topics from research and development in their working group or on their own work. The one-page abstracts are included in the book.
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)
