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Computational Nanoscience: Do It Yourself!

NIC Winter School
Forschungszentrum Jülich
14 - 22 February 2006

Scope | Committee | Programme | Proceedings | Posters

 

Emblem of the Winter School "Computational Nanoscience: Do It Yourself!" 2006

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!" 2006Participants 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
14:15-15:15Ab Initio Electronic Structure Calculations: Status and Challenges
Matthias Scheffler, Theory Department, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin
15:15-16:15Introduction to Hartree-Fock and CI Methods
Volker Staemmler, Chair of Theoretical Chemistry, Ruhr-Universität Bochum
16:15-16:45Coffee Break
16:45-17:45Introduction to Density Functional Theory
Robert O. Jones, Institute of Solid State Research, Forschungszentrum Jülich
18:00-20:00Reception and Get-Together

 

Wednesday, 15 February 2006

09:00-10:00The Pseudopotential Plane Wave Approach
Bernd Meyer, Chair of Theoretical Chemistry, Ruhr-Universität Bochum
10:00-11:00The Full-Potential Linearized Augmented Plane Wave Method
Stefan Blügel, Institute of Solid State Research, Forschungszentrum Jülich
11:00-11:30Coffee Break
11:30-12:30Introduction 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
15:00-18:00Practical Session 1: Parallel Linear Algebra

 

Thursday, 16 February 2006

09:00-10:00The Korringa-Kohn-Rostoker (KKR) Green Function Method
I. Electronic Structure of Periodic Systems
Phivos Mavropoulos, Institute of Solid State Research, Forschungszentrum Jülich
10:00-11:00Basis Sets, Accuracy, and Calibration in Quantum Chemistry
Thomas Müller, NIC, Central Institute for Applied Mathematics, Forschungszentrum Jülich
11:00-11:30Coffee Break
11:30-12:30Molecular 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
15:00-18:00Practical Session 2: Getting Familiar with the Codes

 

Friday, 17 February 2006

09:00-10:00On Exchange-Correlations Functionals (LDA and GGA)
Robert O. Jones, Institute of Solid State Research, Forschungszentrum Jülich
10:00-11:00Spin-Polarized DFT Calculations and Magnetism
Rudolf Zeller, Institute of Solid State Research, Forschungszentrum Jülich
11:00-11:30Coffee Break
11:30-12:30Surface 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
18:00-20:00Poster Session (Contributions from Participants)
Catered Meal

 

Saturday, 18 February 2006

09:00-18:00Practical Session 4: Pick Your Favored Problem and Work on It
12:30-14:00 Catered Lunch

 

Sunday, 19 February 2006

10:00-21:00Excursion to Cologne with City Tour by Bus,
Guided Tour of the Cathedral, and Dinner

 

Monday, 20 February 2006

09:00-10:00Beyond Hartree-Fock: MP2 and Coupled Cluster Methods for Large Systems
Christof Hättig, Institute of Nanotechnology, Forschungszentrum Karlsruhe
10:00-11:00Non-Collinear Magnetism: Exchange Parameter and TC
Gustav Bihlmayer, Institute of Solid State Research, Forschungszentrum Jülich
11:00-11:30Coffee Break
11:30-12:30The 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

09:00-10:00Free Energy and Rare Events in Molecular Dynamics
Nikos L. Doltsinis, Chair of Theoretical Chemistry, Ruhr-Universität Bochum
10:00-11:00Time-Dependent Density Functional Theory
Nikos L. Doltsinis, Chair of Theoretical Chemistry, Ruhr-Universität Bochum
11:00-11:30Coffee Break
11:30-12:30The 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

9:00-10:00Molecular Dynamics Beyond the Born-Oppenheimer Approximation: Mixed Quantum-Classical Approaches
Nikos L. Doltsinis, Chair of Theoretical Chemistry, Ruhr-Universität Bochum
10:00-11:00Ab Initio Description of Electronic Transport
Daniel Wortmann, Institute of Solid State Research, Forschungszentrum Jülich
11:00-11:30Coffee Break
11:30-12:30Many-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
12:45-14:00Lunch


 

Proceedings

NIC Series Vol. 31 - Cover

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

 

Posters

Cover of "Computational Nanoscience: Do It Yourself!" 2006 - Poster Presentations

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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