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

Dr. Jan Hamaekers

Address: Institut für Numerische Simulation
Endenicher Alle 19b
53115 Bonn
Germany
Office: EA19b 2.011
Phone: +49 228 73 69771
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] M. Griebel, J. Hamaekers, and R. Chinnamsetty. An Adaptive Multiscale Approach for Electronic Structure Methods. Multiscale Modeling & Simulation, 16(2):752-776, 2018. Also available as INS Preprint No. 1601.
bib | DOI | .pdf 1 ]
[2] J. Barker, J. Bulin, J. Hamaekers, and S. Mathias. LC-GAP: Localized Coulomb Descriptors for the Gaussian Approximation Potential, pages 25-42. Springer International Publishing, Cham, 2017. Also available as INS Preprint No. 1604.
bib | .pdf 1 ]
[3] 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.
bib | .pdf 1 ]
[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.
bib | .pdf 1 ]
[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.
bib | .pdf 1 ]
[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.
bib | .pdf 1 ]
[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.
bib | DOI | http | .pdf 1 | Abstract ]
[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.
bib | DOI | http | .pdf 1 ]
[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.
bib | DOI ]
[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.
bib ]
[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.
bib | .pdf 1 ]
[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.
bib | Cover | libri.de | amazon.com ]
[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.
bib | .pdf (link) | http | Abstract ]
[14] A. M. Bittner, F. Heber, and J. Hamaekers. Biomolecules as soft matter surfaces. Surface Science, 603:1922-1925, 2009.
bib | DOI | http ]
[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.
bib | .pdf 1 ]
[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.
bib | .pdf 1 ]
[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.
bib | DOI | http | .pdf 1 ]
[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.
bib | .ps.gz 1 | .pdf 1 ]
[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.
bib | .ps.gz 1 | .pdf 1 ]
[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.
bib | .ps.gz 1 | .pdf 1 ]
[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.
bib | .pdf 1 ]
[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.
bib | .html | .ps.gz 1 | .pdf 1 ]
[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.
bib | .pdf 1 ]
[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.
bib | .ps.gz 1 | .pdf 1 ]
[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.
bib | .ps.gz 1 | .pdf 1 ]
[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.
bib | .ps.gz 1 | .pdf 1 ]
[27] J. Hamaekers. Ebene-Wellen basiertes, adaptives und paralleles Verfahren für die Dichtefunktionaltheorie. Diplomarbeit, Institut für Angewandte Mathematik, Universität Bonn, Bonn, Germany, 2002.
bib | .ps.gz 1 | .pdf 1 ]

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