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Multiscale Simulation Methods in Molecular Sciences

Winter School
Forschungszentrum Jülich
2 - 6 March 2009

Scope | Committee | Programme | Proceedings | Posters


Emblem of the Winter School "Multiscale Simulation Methods in Molecular Sciences" 2009


Computational techniques in the realm of molecular sciences, which cover much of those parts of physics, chemistry and biology that deal with molecules, are well established in terms of extremly powerful but highly specialized approaches such as band structure calculation, quantum chemistry and biomolecular simulation, respectively. This is, for instance, nicely demonstrated by the series of NIC Winter Schools that was devoted over the years to several well-defined and mature areas like "Quantum Chemistry" (2000), "Quantum Many-Body Systems" (2002),"Soft Matter" (2004), or "Nanoscience" (2006).

However, more and more problems tackled in experiments, which became truely molecular in the sense of accessible length and time scales using scanning probe techniques and femtosecond spectroscopy to name but two prominent examples, require to cover several aspects at once. In most cases it is various length-scales and/or time-scales covered by separate computational techniques that need to be intimately connected, or at least traversed, in order to establish a fruitful crosslink between research in the real laboratory and in "virtual lab". This is right at the heart of what the Winter School series aims at addressing in 2009 after having covered the state-of-the-art in many specialized areas that is documented by the publications of several elaborate volumes of Lecture Notes in the NIC publication series (available free of charge for download).

In a nutshell, the Winter School 2009 deals with what we would like to call "eclecticism in simulation". The definition of eclecticism currently found in Wikipedia, i.e. "a conceptual approach that does not hold rigidly to a single paradigm or set of assumptions, but instead draws upon multiple theories, styles, or ideas to gain complementary insights into a subject, or applies different theories in particular cases" although not (yet) with reference to the Sciences but only to Architecture, Music and Psychology among others, captures perfectly the situation that we encounter.

In particular three strings of themes will be covered focusing on how to deal with hard matter, soft matter, and bio matter when it is necessary to cope with disparate length and time scales. Therein aspects like coarse graining of molecular systems and solids, quantum/classical hybrid methods,embedding and multiple time step techniques, creating reactive potentials, multiscale magnetism, adaptive resolution ideas or hydrodynamic interactions will be discussed in detail. In addition, another string of lectures will be devoted to the genuine mathematical and the generic algorithmic aspects of multiscale approaches and their parallel implementation on large, multiprocessor platforms including techniques such as multigrid and wavelet transformations. Although this is beyond what can be achieved in a very systematic fashion given the breadth of the topic, introductions into fundamental techniques such as molecular dynamics, Monte Carlo simulation, and electronic structure (total energy) calculations in the flavor of both wavefunction-based and density-based methods will be provided.

It is clear to the organizers that multiscale simulation is a rapidly evolving and multifaceted field that is far from being coherent and from becoming mature in the near future given unresolved challenges of connecting, in a conceptually sound and theoretically clean fashion, various length and time scales. Still, we think that time is come to organize a Winter School on the very topic in order to provide at least a glimpse at what is going on to the upcoming generation.

Participants of the Winter School "Multiscale Simulation Methods in Molecular Sciences" 2009Participants of the Winter School "Multiscale Simulation Methods in Molecular Sciences" 2009


Scientific Programme Committee:

Johannes Grotendorst
Institute for Advanced Simulation, Jülich Supercomputing Centre, Forschungszentrum Jülich

Norbert Attig
Institute for Advanced Simulation, Jülich Supercomputing Centre, Forschungszentrum Jülich

Stefan Blügel
Institute of Solid State Research & Institute for Advanced Simulation, Forschungszentrum Jülich

Dominik Marx
Chair of Theoretical Chemistry, Ruhr-Universität Bochum

The organizing team at Forschungszentrum Jülich includes
Erika Wittig, Monika Marx, Eva Mohr


The Winter School will be held at the

Forschungszentrum Jülich
Institute for Advanced Simulation
Jülich Supercomputing Centre


Programme as pdf-file:  Programme of Winter School "Multiscale Simulation Methods in Molecular Sciences" 2009 (PDF, 20 kB)

Monday, 2 March 2009

09:45-10:00 Opening
Thomas Lippert
10:00-11:00Large Spatiotemporal-Scale Material Simulations on Petaflops Computers
Aiichiro Nakano
11:00-11:30Coffee Break
11:30-12:30Molecular Dynamics - Extending the Scale from Microscopic to Mesoscopic
Godehard Sutmann
12:30-14:30Lunch Break
14:30-15:30Introduction to Multigrid Methods for Elliptic Boundary Value Problems
Arnold Reusken
15:30-16:30Eletronic Structure: Hartree -Fock and Correlation Methods
Christof Hättig
16:30-17:00Coffee Break
17:00-18:00Monte Carlo and Kinetic Monte Carlo Methods – A Tutorial
Peter Kratzer
EveningReception and Get-Together


Tuesday, 3 March 2009

09:00-10:00 Density Functional Theory and Linear Scaling
Rudolf Zeller
10:00-11:00QM/MM Methodology: Fundamentals, Scope, and Limitations
Walter Thiel
11:00-11:30Coffee Break
11:30-12:30Soft Matter, Fundamentals and Coarse Graining Strategies
Kurt Kremer
12:30-14:30Lunch Break
14:30-15:30Introduction to Parallel Computing
Bernd Mohr
15:30-16:30Adaptive Resolution Schemes
Luigi Delle Site
16:30-17:00Coffee Break
17:00-18:00Multiscale Modelling of Magnetic Materials: From the Total Energy of the Homogeneous Electron Gas to the Curie Temperature of Ferromagnets
Phivos Mavropoulos
EveningPoster-Session I


Wednesday, 4 March 2009

09:00-10:00DFT Embedding and Coarse Graining Techniques
Mike Payne
10:00-11:00De Novo Protein Folding with Distributed Computational Resources
Wolfgang Wenzel
11:00-11:30Coffee Break
11:30-12:30An Introduction to the Tight Binding Approximation – Implementation by Diagonalisation
Anthony T. Paxton
12:30-14:30Lunch Break
14:30-15:30Strategies for Implementing Scientific Applications on Parallel Computers
Bernd Körfgen
15:30-16:30Practical Session
16:30-17:00Coffee Break
17:00-18:00Practical Session
EveningPoster-Session II


Thursday, 5 March 2009

09:00-10:00Two Topics in Ab Initio Molecular Dynamics: Multiple Length Scales and Exploration of Free-Energy Surfaces
Mark E. Tuckerman
10:00-11:00Multiscale Methods for the Description of Chemical Events in Biological Systems
Marcus Elstner
11:00-11:30Coffee Break
11:30-12:30Wavelets and Their Application for the Solution of Poisson’s and Schrödinger’s Equation
Stefan Goedecker
12:30-14:30Lunch Break
14:30-15:30Bond-Order Potentials for Bridging the Electronic to Atomistic Modelling Hierarchies
Ralf Drautz
15:30-16:30First-Principles Statistical Mechanics Approaches to Surface Physics and Catalysis
Karsten Reuter
16:30-17:00Coffee Break
17:00-18:00First-Principles Based Multiscale Modelling of Alloys
Stefan Müller
EveningConference Dinner


Friday, 6 March 2009

09:00-10:00Coarse Grained Electronic Structure Using Neural Networks
Jörg Behler
10:00-11:00Computer Simulations of Systems with Hydrodynamic Interactions: The Coupled Molecular Dynamics – Lattice Boltzmann Approach
Burkhard Dünweg
11:00-11:30Coffee Break
11:30-12:30Application of Residue-Based and Shape-Based Coarse Graining to Biomolecular Simulations
Klaus Schulten
12:30-14:30Lunch Break


NIC Series Vol 42 - Cover

The proceedings have been published in the NIC Series:

NIC Series Volume 42:
Multiscale Simulation Methods in Molecular Sciences - Lecture Notes
Winter School, 2 - 6 March 2009, Forschungszentrum Jülich,
edited by Johannes Grotendorst, Norbert Attig, Stefan Blügel, Dominik Marx
ISBN 978-3-9810843-8-2
March 2009, vi, 576 pp.
 Multiscale Simulation Methods in Molecular Sciences - Lecture Notes (PDF, 16 MB)



Cover of "Multiscale Simulation Methods in Molecular Sciences" 2009 - 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.

Multiscale Simulation Methods in Molecular Sciences - Poster Presentations
Johannes Grotendorst, Norbert Attig, Stefan Blügel, Dominik Marx (Editors)
Winter School, 2 - 6 March 2009, Forschungszentrum Jülich
March 2009, 58 pages
 "Multiscale Simulation Methods in Molecular Sciences" 2009 - Poster Presentations (PDF, 5 MB)