Computational Nanoscience: Do It Yourself!

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)

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