Hamaekers, Jan
Fraunhofer Institute for Algorithms and Scientific Computing SCAI

Dr. Jan Hamaekers
Fraunhofer Institute for Algorithms
and Scientific Computing SCAI
Head of department "Virtual Material Design"
Schloss Birlinghoven
53754 Sankt Augustin
Germany
Phone: +49 228 73 3173
Fax: +49 228 73 60487
Phone: +49 2241 14 2463
Fax: +49 2241 144 2463
jan.hamaekers@scai.fraunhofer.de
- Research Interest
- Publications
- Talks
- Teaching
- Selected Projects
Research Interest
- Multiscale modeling and numerical simulation for material science and nanotechnology
- Development of new efficient hierarchical algorithms for horizontal coupling.
- Development of new efficient vertical coupling schemes.
- High performance computing in quantum mechanics, molecular dynamics and continuum mechanics
- ESPACK: A parallel electronic structure dynamics software package.
- TREMOLO-X: A parallel molecular dynamics software package.
- Development of new efficient hierarchical methods for high dimensional problems.
- HCFFT: A fast Fourier transformation software package for dimension-adaptive general hyperbolic cross/sparse grid spaces.
- Decomposition schemes to overcome the curse of dimensionality, e.g. dimension-, particle- and pair-wise decompositions.
Publications
J. Hamaekers. Sparse Grids for the Electronic Schrödinger Equation: Construction and Application of Sparse Tensor Product Multiscale Many-Particle Spaces with Finite-Order Weights for Schrödinger's Equation. Südwestdeutscher Verlag für Hochschulschriften, Saarbrücken, 2010. [bib] |
J. S. Dolado, M. Griebel, J. Hamaekers, and F. Heber. The nano-branched structure of cementitious calcium-silicate-hydrate gel. Journal of Materials Chemistry, 2011. [bib] |
M. Griebel and J. Hamaekers. Tensor product multiscale many-particle spaves with finite-order weights for the electronic Schrödinger equation. In M. Dolg, editor, Modern and Universal First-principles Methods for Many-electron Systems in Chemistry and Physics, volume 3 of Progress in Physical Chemistry, pages 237-253. Oldenbourg Wissenschaftsverlag GmbH, München, 2010. [bib] |
M. Griebel and J. Hamaekers. Tensor product multiscale many-particle spaves with finite-order weights for the electronic Schrödinger equation. Zeitschrift für Physikalische Chemie, 224:527-543, 2010. [bib] |
A. M. Bittner, F. Heber, and J. Hamaekers. Biomolecules as soft matter surfaces Surface Science, 603:1922-1925, 2009. [bib] |
M. Griebel, J. Hamaekers, and F. Heber. A molecular dynamics study on the impact of defects and functionalization on the Young modulus of boron-nitride nanotubes Computational Materials Science, 45(4):1097-1103, 2009. [bib] |
H. Manzano, J. Dolado, M. Griebel, and J. Hamaekers. A molecular dynamics study of the aluminosilicate chains structure in Al-rich calcium silicate hydrated (C-S-H) gels. physica status solidi (a) - applications and materials science, 205(6):1324-1329, 2008. [bib] |
J. S. Dolado, M. Griebel, and J. Hamaekers. A molecular dynamics study of cementitious silicate hydrate (C-S-H) gels. Journal of the American Ceramic Society, 90(12):3938-3942, 2007. [bib] |
M. Griebel and J. Hamaekers. Sparse grids for the Schrödinger equation. Mathematical Modelling and Numerical Analysis, 41(2):215-247, 2007. Special issue on Molecular Modelling. [bib] |
M. Griebel and J. Hamaekers. Molecular dynamics simulations of boron-nitride nanotubes embedded in amorphous Si-B-N. Computational Materials Science, 39(3):502-517, 2007. [bib] |
M. Griebel and J. Hamaekers. Molecular dynamics simulations of the mechanical properties of polyethylene-carbon nanotube composites. In M. Rieth and W. Schommers, editors, Handbook of Theoretical and Computational Nanotechnology, volume 9, chapter 8, pages 409-454. American Scientific Publishers, 2006. [bib] |
M. Griebel and J. Hamaekers. Molecular dynamics simulations of the elastic moduli of polymer-carbon nanotube composites. Computer Methods in Applied Mechanics and Engineering, 193(17-20):1773-1788, 2004. [bib] |
M. Griebel and J. Hamaekers. A wavelet based sparse grid method for the electronic Schrödinger equation. In M. Sanz-Solé, J. Soria, J. Varona, and J. Verdera, editors, Proceedings of the International Congress of Mathematicians, volume III, pages 1473-1506, Madrid, Spain, August 22-30 2006. European Mathematical Society. [bib] |
M. Griebel, J. Hamaekers, and R. Wildenhues. Molecular dynamics simulations of the influence of chemical cross-links on the elastic moduli of polymer-carbon nanotube composites. In J. Sanchez, editor, Proceedings 1st Nanoc-Workshop, LABEIN, Bilbao, Spain, 2005. [bib] |
M. Griebel and J. Hamaekers. Molecular dynamics of mechanical properties of boron-nitride nanotubes embedded in Si-B-N ceramics. In N. M. Ghoniem, editor, Conference Proceedings, Second International Conference on Multiscale Materials Modeling, pages 51-55, Mechanical and Aerospace Engineering Department, University of California Los Angeles, October 11-15 2004. [bib] |
M. Griebel and J. Hamaekers. Molecular dynamics simulations of the elastic moduli of polymer-carbon nanotube composites. In D. Hui, editor, ICCE-10, pages 213-214, College of Engineering, University of New Orleans, July 20-26 2003. International Community for Composites Engineering. [bib] |
M. Griebel, J. Hamaekers, and F. Heber. BOSSANOVA: A bond order dissection approach for efficient electronic structure calculations. 2009. [bib] |
M. Griebel, J. Hamaekers, and F. Heber. BOSSANOVA: A bond order dissection approach for efficient electronic structure calculations. 2008. [bib] |
J. Hamaekers. Tensor Product Multiscale Many-Particle Spaces with Finite-Order Weights for the Electronic Schrödinger Equation. Dissertation, Institut für Numerische Simulation, Universität Bonn, July 2009 [bib] |
J. Hamaekers. Ebene-Wellen basiertes, adaptives und paralleles Verfahren für die Dichtefunktionaltheorie. Diplomarbeit, Institut für Angewandte Mathematik, Universität Bonn, Bonn, Germany, 2002.
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Talks
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Virtual Material Design and Numerical Simulation 4th MATERIALICA Metal Lightweight Conference, October 20th, 2011, Munich, Germany |
Multi-GPU Accelerated Numerical Simulation, SimGPU 2011 - International Symposium "Computer Simulations on GPU", Mainz, Germany, May 30 - June 1, 2011 |
QM/MM Coupling Method Based on a Particle-Wise Decomposition Approach, MMM2010 - Fifth International conference on Multiscale Materials Modeling, Freiburg, Germany, October 4-9, 2010. |
Sparse grid methods for the electronic Schrödinger equation, GAMM24 - 24th GAMM-Seminar Leipzig on Tensor Approximations , Leipzig, Deutschland, January 25-26, 2008. |
Sparse grid methods for the electronic Schrödinger equation, Begutachtungkolloquim SPP1145, Bonn, July 4-6, 2007. |
QM and MM simulations of the growth process and the material properties of inorganic nanotubes and nanotube composites, NT07 - Eigth International Conference on the Science and Application of Nanotubes, Ouro Preto, Brazil, June 24-29, 2007. |
Dimension-adaptive sparse grid methods for the electronic Schrödinger equation, SPP1145 - Highly Accurate Calculations of Molecular Electronic Structure, Bad Herrenalb, Germany, March 22-24, 2007. |
Molecular dynamics simulations of mechanical properties of BN nanotube/Si-B-N ceramics composites, NT 05 - Sixth International Conference on the Science and Application of Nanotubes, Gothenburg, Sweden, June 26 - July 1, 2005. |
Fast Fourier Transformation with hierarchical bases on Sparse Grids for the Schrödinger equation, Workshop on High-dimensional Approximation, Canberra, Australia, February 14-17, 2005. |
Molecular dynamics simulations of mechanical properties of boron-nitride nanotubes embedded in Si-B-N ceramics, MMM-II - 2nd International Conference on Multiscale Materials Modeling, Los Angeles, USA, October 11-15, 2004. |
Molecular dynamics simulations of BN nanotubes embedded in amorphous Si-B-N matrices, WCCM VI - Sixth World Congress on Computational Mechanics, Beijing, China, September 5-10, 2004 |
Molecular dynamics simulations of boron-nitride nanotubes embedded in amorphous silicon-boron-nitride matrices, NT 04 - International Conference on the Science and Application of Nanotubes, San Luis Potosi, Mexico, July 19-24, 2004. |
Molecular dynamics simulations of the elastic moduli of polymer-carbon nanotube composites, 7th US National Congress on Computational Mechanics, Albuqerque, NM, USA, July 27-31, 2003. |
Molecular dynamics simulations of the elastic moduli of polymer-carbon nanotube composites, 10th International Conference on Composites/Nano Engineering, New Orleans, LA, USA, July 20-26, 2003. |
Tensor Product Multiscale Many-Particle Spaces with Finite-Order Weights for the Electronic Schroedinger Equation, |
| Numerical Simulation in Molecular Dynamics, Molecular Modelling Course , BASF Ludwigshafen, Germany, November 11-13, 2009. |
| Sparse grid methods for the electronic Schrödinger equation, TU Graz, Graz, Austria, January 21, 2008. |
| Moleküldynamik Simulationen von Materialeigenschaften von Nanoröhren-Verbundwerkstoffen, SFB 551 "Kohlenstoff aus der Gasphase: Elementarreaktionen, Strukturen, Werkstoffe" Seminar (Kolloquium) , Karlsruhe, December 16, 2004 |
Teaching
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Selected Projects
- NVIDIA CUDA Research Center
- BMBF, Mathematik für Innovationen in Industrie und Dienstleistungen, ScaFaCoS - Scalable Fast Coulomb Solver.
- EU FP 7, Nanosciences, Nanotechnologies, Materials and new Production Technologies, Computationally driven design of innovative cement-based materials.
- Cluster of Excellence: Hausdorff Center for Mathematics, Project Area J: High-Dimensional problems and multi-scale methods.
- DFG SPP 1165, Nanowires and Nanotubes - From Controlled Synthesis to Function: Multiscale QM/MM simulations of the growth process and the material properties of inorganic nanotubes and nanotube composites
- DFG SPP 1145, Modern and universal first-principles methods for many-electron systems in chemistry and physics, A dimension-adaptive sparse grid method for the Schrödinger equation.
- DFG SFB 611, Singular Phenomena and Scaling in Mathematical Models, Numeric Methods for Multiscale Models and Singular Phenomena.
- DFG SFB 408, Anorganische Festkörper ohne Translationssymmetrie, Moleküldynamiksimulationen mit kurz- und langreichweitigen Potentialen.

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