Research Group of Prof. Dr. M. Griebel
Institute for Numerical Simulation
maximize

Dr. Jan Hamaekers

Address: Institut für Numerische Simulation
Wegelerstr. 6
53115 Bonn
Germany
Office: We6 5.006
Phone: +49 228 733173
E-Mail: hamaekers.ins.uni-bonn.de

Former member of the institute

Now at Fraunhofer Institute for Algorithms and Scientific Computing SCAI (http://www.scai.fraunhofer.de/)

Research Interests

Research Projects

Cluster of Excellence: Hausdorff Center for Mathematics
Project Area J: High-dimensional problems and multi-scale methods
Parallel methods for short- and long-ranged potentials in Molecular Dynamics
Development of efficient algorithms for nanoscale dynamics simulations based on first principles methods

ESPACK: A parallel electronic structure dynamics software package

Molecular Dynamics Simulations for Material Science Applications
TREMOLO - a parallel molecular dynamics software package

Completed Research Projects

Cooperation with Asociacion CIC nanoGUNE - Self-Assembly
EU: FP7 - Nanosciences, Nanotechnologies, Materials and new Production Technologies
CODICE - Computationally Driven design of Innovative Cement-based materials
Cooperation with Labein Centro Technologico, Bilbao, Spain
DFG priority program 1165: Nanodrähte und Nanoröhren: von kontrollierter Synthese zur Funktion
Multiscale QM/MM simulations of the growth process and the material properties of inorganic nanotubes and nanotube composites
DFG priority program 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

Teaching

Publications

[1] J. Barker, G. Bollerhey, and J. Hamaekers. A multilevel approach to the evolutionary generation of polycrystalline structures. Computational Materials Science, 114:54-63, 2016. also available as INS Preprint No. 1525.
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[2] J. Barker, J. Bulin, J. Hamaekers, and S. Mathias. Localized Coulomb descriptors for the Gaussian approximation potential. 2016. Submitted, also available as INS Preprint No. 1604, Institute for Numerical Simulation, University of Bonn.
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[3] M. Griebel, J. Hamaekers, and R. Chinnamsetty. An adaptive multiscale approach for electronic structure methods. 2016. Submitted to SIAM Journal of Multiscale Modelling and Simulation. Also available as INS Preprint No. 1601, Institute for Numerical Simulation, University of Bonn.
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[4] C. Diedrich, D. Dijkstra, J. Hamaekers, B. Henninger, and M. Randrianarivony. A finite element study on the effect of curvature on the reinforcement of matrices by randomly distributed and curved nanotubes. Journal of Computational and Theoretical Nanoscience, 12:2108-2116, 2015.
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[5] M. Griebel and J. Hamaekers. Fast discrete Fourier transform on generalized sparse grids. In Sparse grids and Applications, volume 97 of Lecture Notes in Computational Science and Engineering, pages 75-108. Springer, 2014. INS Preprint No. 1305.
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[6] M. Griebel, J. Hamaekers, and F. Heber. A bond order dissection ANOVA approach for efficient electronic structure calculations. In Extraction of Quantifiable Information from Complex Systems, volume 102 of Lecture Notes in Computational Science and Engineering, pages 211-235. Springer, 2014. also available as INS Preprint No. 1402.
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[7] C. Neuen, M. Griebel, and J. Hamaekers. Multiscale simulation of ion migration for battery systems. MRS Online Proceedings Library, 1535, 2013. Also available as INS Preprint no. 1208.
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[8] J. S. Dolado, M. Griebel, J. Hamaekers, and F. Heber. The nano-branched structure of cementitious calcium-silicate-hydrate gel. Journal of Materials Chemistry, 21:4445-4449, 2011.
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[9] M. Griebel, J. Hamaekers, and F. Heber. BOSSANOVA - A bond order dissection approach for efficient electronic structure calculations. Oberwolfach Report, 32:1804-1808, 2011.
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[10] M. Griebel and J. Hamaekers. Tensor product multiscale many-particle spaces 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.
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[11] M. Griebel and J. Hamaekers. Tensor product multiscale many-particle spaces with finite-order weights for the electronic Schrödinger equation. Zeitschrift für Physikalische Chemie, 224:527-543, 2010. Also available as INS Preprint no 0911.
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[12] 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.
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[13] J. Hamaekers. Tensor Product Multiscale Many-Particle Spaces with Finite-Order Weights for the Electronic Schödinger Equation. Dissertation, Institut für Numerische Simulation, Universität Bonn, July 2009.
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[14] A. M. Bittner, F. Heber, and J. Hamaekers. Biomolecules as soft matter surfaces. Surface Science, 603:1922-1925, 2009.
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[15] 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.
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[16] M. Griebel, J. Hamaekers, and F. Heber. BOSSANOVA: A bond order dissection approach for efficient electronic structure calculations. INS Preprint 0704, Institut für Numerische Simulation, Universität Bonn, 2008.
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[17] 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. Also as INS Preprint No. 0707.
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[18] 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. Also as INS Preprint No. 0701.
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[19] 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. Also as INS Preprint No. 0504.
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[20] 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. Also as INS Preprint No. 0501.
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[21] 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. Also as INS Preprint No. 0603.
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[22] 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. Also as INS Preprint No. 0502.
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[23] 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. Also as INS Preprint No. 0503.
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[24] 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.
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[25] 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.
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[26] 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.
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[27] 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

Conference contributions

[1] Virtual Material Design and Numerical Simulation,
4th MATERIALICA Metal Lightweight Conference "Electric mobility as a generator of ideas - metal remains!" , Munich, Germany, October 20, 2011.
[2] Virtual Material Design and Multi-GPU Accelerated Numerical Simulation ,
NVIDIA Round Table Meeting, Sankt Augustin, Germany, September 28, 2011.
[3] Hyperbolic cross/sparse grid approximation,
Jahrestagung der Deutschen Mathematiker-Vereinigung , Köln, Germany, September 19-22, 2011.
[4] Multi-GPU Accelerated Numerical Simulation,
SimGPU 2011 - International Symposium "Computer Simulations on GPU", Mainz, Germany, May 30 - June 1, 2011.
[5] 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.
[6] Tensor Product Multiscale Many-Particle Spaces with Finite-Order Weights for the Electronic Schrödinger Equation,
DFG Priority Program SPP 1145, Modern and Universal First-Principles Methods for Many-Electron Systems in Chemistry and Physics, Symposium 2010, Bad Herrenalb, Germany, March 29 - April 1, 2010.
[7] Sparse grid methods for the electronic Schrödinger equation,
GAMM24 - 24th GAMM-Seminar Leipzig on Tensor Approximations , Leipzig, Deutschland, January 25-26, 2008.
[8] Sparse grid methods for the electronic Schrödinger equation,
Begutachtungkolloquim SPP1145, Bonn, July 4-6, 2007.
[9] 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.
[10] 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.
[11] 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.
[12] Molecular dynamics simulations of boron-nitride nanotubes embedded in amorphous silicon-boron-nitride matrices,
1. Jahrestreffen des Schwerpunkts (SPP 1165), Fulda, Germany, May 2-4, 2005.
[13] Fast Fourier Transformation with hierarchical bases on Sparse Grids for the Schrödinger equation,
Workshop on High-dimensional Approximation, Canberra, Australia, February 14-17, 2005.
[14] 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.
[15] 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.
[16] 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.
[17] 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.
[18] 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.

Other Talks

[1] Tensor Product Multiscale Many-Particle Spaces with Finite-Order Weights for the Electronic Schrödinger Equation,
Computational Mathematics Seminar, Mathematical Sciences Institute, ANU Canberra, Australia, March 15, 2010.
[2] Tensor Product Multiscale Many-Particle Spaces with Finite-Order Weights for the Electronic Schroedinger Equation,
Computational Maths Seminar, School of Mathematics and Statistics, UNSW Sydney, Australia, March 2, 2010.
[3] Tensor Product Multiscale Many-Particle Spaces with Finite-Order Weights for the Electronic Schrödinger Equation,
8. Leipzig-Berlin Numerikseminar, TU Berlin, November 27, 2009.
[4] Numerical Simulation in Molecular Dynamics,
Molecular Modelling Course , BASF Ludwigshafen, Germany, November 11-13, 2009.
[5] Tensorprodukt-Multiskalen-Mehrteilchenräume mit Gewichten endlicher Ordnung für die elektronische Schrödingergleichung,
Promotionskolloquium, Bonn, July 20, 2009.
[6] Sparse grid methods for the electronic Schrödinger equation,
TU Graz, Graz, Austria, January 21, 2008.
[7] Sparse grids for Schrödinger's equation,
Kolloquium, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Bonn, January 12, 2006.
[8] Moleküldynamik Simulationen von Materialeigenschaften von Nanoröhren-Verbundwerkstoffen,
SFB 551 "Kohlenstoff aus der Gasphase: Elementarreaktionen, Strukturen, Werkstoffe" Seminar (Kolloquium) , Karlsruhe, December 16, 2004.
[9] Zeitintegrationsverfahren,
Seminar zur Moleküldynamik, Chemie Uni Bonn, Bonn, May 28, 2004.

Gallery