Multiscale modelling methods for applications in materials science

September 16, 2013 to September 20, 2013
Location : Research Center Julich, Germany


  • Ivan Kondov (Karlsruhe Institute of Technology, Germany)
  • Godehard Sutmann (Research Center Jülich, Germany)




CECAM Juelich Node



Deadline for Application: 30.08.2013

Information regarding Travel and Accommodation can be found on the Tutorial's website (FZ Juelich). Please note, that there will be no participation fee. In general, accommodation and travel costs should be covered by the participants. Partial support of accommodation expenses may be provided upon financial budget of the school and can only be decided at a later stage.


Macroscopic effects in complex materials arise from physical phenomena on multiple length (from nano- through micrometer) and time (from femto- through microsecond) scales and therefore properties of such materials can be predicted accurately based on the properties of the underlying building blocks. Advantages of multiscale models are thus often the simpler physical interpretation based on analysis of the sub-models and improved computational scaling, both making the simulation of very large systems feasible. However, the development of methods which efficiently couple multiple scales in materials science is still a challenge, since (i) proper coupling schemes have to be developed which respect the physical and chemical descriptions on the different scales; (ii) boundary conditions for e.g. mechanics, thermodynamics or hydrodynamics have to be respected and (iii) error control and numerical stability has to be guaranteed. In addition to these physical and numerical requirements, proper workflows and event based adaptive solution schemes have to be developed, in order to work on the appropriate resolution scheme. This is why integrative approaches and coordination actions have been initiated recently (see e.g. Max-Planck Initiative "Multiscale Materials Modelling of Condensed Matter", FP7 projects MAPPER and MMM@HPC, CECAM node MM1P “Multiscale Modelling from First Principles”), which bundle the expertise of different groups (quantum chemistry, molecular dynamics, coarse grain models and finite-element analysis) and move forward both the theoretical understanding as well as the practical implementation of a multiscale simulation environment.

The knowledge and experience which were gained most recently in the field of multiscale modeling need a most broad and rapid dissemination to graduate students and young researchers. Since this topic is still underdeveloped (or even not represented at all) in university courses, it is essential to provide tutorials by international experts to young scientists working in multiscale simulations or starting in the field. Given the fact that the few leading expert groups are spread over various countries and that the multiscale approach is a relatively new but rapid developing field, the optimal way to achieve a sound knowledge transfer as well as establishing a personal contact between researchers is an international tutorial held at a CECAM node.

In the past, tutorials [1, 2] have been given focusing on dynamics in molecular systems on different time scales. It addressed non-adiabatic quantum dynamics, including description of photo-induced processes, up to non-equilibrium dynamics of complex fluids, while still keeping the atomistic scale in the classical, quantum mechanical and mixed quantum-classical descriptions. In the currently proposed tutorial we will, however, emphasize on methodologies encompassing not only the dynamical aspects but also steady-state or/and equilibrium properties on the meso- and macroscopic scales treated for example by coarse grained and finite elements methods. Also the scope of the new tutorial will predominantly address systems with modern applications for materials, catalysts and nanotechnology which are not restricted to molecular systems.

I. Lectures

1. General Methodology

1.1 Introduction to multiscale modelling of materials
1.2 Multiscale simulations with the phase-field methodology
1.3 Multiscale Modelling for Nanotribology

2. Applications of multiscale methodology

2.1 Multiscale modelling of organic light-emitting diodes
2.2 Systematic Coarse Graining of Polymers and Biomolecules
2.3 Multiscale modelling methods for electrochemical energy storage and conversion devices: Li-ion batteries and fuel cells
2.4 Multiscale modelling of the electronic processes at interfaces in organic-based devices
2.5 Multiscale modelling of carbon nanodevices

3. Practical approaches, tools and sub-models

3.1 Introduction to UNICORE
3.2 Multiscale modelling using UNICORE workflows
3.3 Modelling with finite elements using Elmer
3.4 Modelling using molecular dynamics with DL_POLY
3.5 BigDFT: Density functional theory using wavelets

II. Training sessions

We plan two half-day training sessions which will be held in cooperation with the project MMM@HPC (

1. The first session will introduce the design and application of workflows to set up complex dependencies in multiscale simulations. Workflow models, e.g. for charge transport in amorphous molecular layers, have been recently developed and successfully used in computer simulations within the MMM@HPC project.

2. The second, more advanced, training session will address the process of construction and validation of workflow models analysing the constituents and interactions in example systems to separate the time- and length-scales and to choose appropriate methods on different scales. For both training sessions some basic knowledge of the UNICORE system is a prerequisite, which is considered here as highly developed workflow management system for complex simulation environments. This is why an introduction to UNICORE is planned in one of the preceding lecture sessions.


[1] Grotendorst, J.; Sutmann, G.; Gompper, G.; Marx, D. (Eds.), “Hierarchical Methods for Dynamics in Complex Molecular Systems”, Lecture Notes. Winter School, 5 – 9 March 2012, Forschungszentrum Jülich, Germany, IAS Series Volume 10, ISBN 978-3-89336-768-9, 556 pages, 2012.
[2] Grotendorst, J.; Attig, N.; Blügel, S.; Marx, D. (Eds.), “Multiscale Simualtion Methods in Molecular Sciences”, Lecture Notes. Winter School, 2 - 6 March 2009, Forschungszentrum Jülich, Germany, NIC Series Volume 42, ISBN 978-3-9810843-8-2, 576 pages, 2009.
[3] Grotendorst, J.; Blügel, S.; Marx, D. (Eds.) “Computational Nanoscience: Do it yourself!”, Lecture Notes. NIC Winter School, 14 - 21 February 2006, Forschungszentrum Jülich, Germany, NIC Series Volume 31, ISBN 3-00-017350-1, 527 pages, 2006.
[4] Grotendorst, J.; Marx, D.; Muramatsu, A. (Eds.), “Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms”, Lecture Notes. Euro Winter School, 25 February - 1 March 2002, Kerkrade, The Netherlands, NIC Series Volume 10, ISBN 3-00-009057-6, 548 pages, 2002.
[5] Dhont, J.; Gompper, G.; Richter, D. (Eds.), Computational Condensed Matter Physics, Lecture Notes of the IFF Spring School 2006.