Lectures & Seminars

Detailed list of topics

Each lecturer offers a short course of 4x1.5h and a set of practical exercises for the afternoon sessions.


  • Introduction to multiscale modelling of materials (Peter Gumbsch, Fraunhofer Institut and KIT)

           Lecture 1: General multiscale materials modelling aspects

           Lecture 2: Application Scenarios, towards Integrated Computational Materials Engineering

           Lecture 3: Plasticity I (atoms to dislocations)

           Lecture 4: Plasticity II (... to sheet forming simulation and industrial applications)


  • Scale issues in electronic structure calculations (Giulia Galli, University of Chicago)

           Lecture 1: Electronic structure calculations based on DFT: ground state properties

           Lecture 2: Ab initio molecular dynamics (MD)

           Lecture 3: Examples of ab initio MD  for the study of liquids and solid/liquid interfaces

           Lecture 4: Excited state properties of materials using many body perturbation theory

           Tutorials 1+2: Applications of ab initio methods to the study of materials for energy: photoelecto-chemical and solar cells


  • Bridging length scales, from atomistic to continuum (William Curtin, EPFL)

           Lecture 1:  Goals of multiscale modeling and methods at each scale

                              Quantum mechanics; atomistics; mesoscale; continuum mechanics for solids

           Lecture 2:  Concurrent coupling of atoms to continuum: statics

                              Concepts, requirements, accurate methods, validation

           Lecture 3:  Concurrent coupling: dynamics, quantum mechanics, discrete-dislocations

                              Needs, trade-offs, state-of-the-art methods

           Lecture 4:  Hierarchical coupling and materials design

                              Examples in metallurgy of lightweight metals     

           Tutorials 1+2:  (Dr. Fabio Pavia) Implementation of Atom/Continuum modeling method within the open-source MD code “LAMMPS”


  • Time scales bridging in material science simulations (Normand Mousseau, Université de Montréal)

           Lecture 1The challenge of simulating over multiple time scales. Energy landscapes. The transition state theory.

                             Overview of various methods for breaching these time scales.

           Lecture 2Solving the problem for simple systems. The kinetic Monte Carlo approach.

                             Various accelerated molecular dynamics methods. Moving to more complex systems. 

           Lecture 3Off-lattice kinetic Monte Carlo methods. Various approaches.

                             The kinetic Activation-Relaxation Technique (part 1). Basic concepts. Searching for saddle points.

                             Toplogical analysis. Constructing an event catalog.

           Lecture 4The kinetic Activation-Relaxation Technique (part 2).

                             Handling flickers. Limitations of current accelerated methods. Extending to large systems. Coming developments.

           Tutorials 1+2: Long-time study of defect diffusion in crystalline silicon with the kinetic Activation-Relaxation technique. 

  • Multiscale modelling of soft materials (Kurt Kremer, MPI for polymer research, Mainz)

After a short general introduction of soft matter and related scientific problems and questions basic methods to simulate polymers, membranes etc. will be introduced and compared to each other. Based on these methods a variety of scale bridging techniques will be discussed and methods to parameterize different coarse grained models will be introduced. Based on the VOTCA Open Source software (http://www.votca.org/) examples will be given. Methodologies covered include (iterative) Boltzmann inversion, Inverse Monte Carlo, Force Matching, and Relative Entropy Minimization. Special emphasis will be given to problems of representability and transferability as well as to the problem of dynamics in coarse grained models. Beyond that recent developments of adaptive resolution simulations (AdResS) will be introduced, which are capable to treat different levels of resolution ranging from path integral quantum calculations to continuum methods within one single simulation. 


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