Dr. Jan Hamaekers

• 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.

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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S. R. Chinnamsetty, M. Griebel and J. Hamaekers
An adaptive multiscale approach for electronic structure methods.
Multiscale Modeling & Simulation, 16(2):752-776, Society for Industrial and Applied Mathematics 2018.
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P. George, A. Abisheck, P. Heimer, A. Maaß, J. Hamaekers, M. Hofmann-Apitius, A. Biswas, and D. Imhof
Insights into the folding of disulfide-rich μ-conotoxins.
ACS Omega, 3(10):12330-12340, ACS Publications, 2018.
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R. Israels, A. Maaß, and J. Hamaekers
The octet rule in chemical space: generating virtual molecules.
Molecular Diversity, 21(4): 769-778, Springer International Publishing, 2017.
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J. Schneider, J. Hamaekers, S.T. Chill, S. Smidstrup, J. Bulin, R. Thesen, A. Blom, and K. Stokbro
ATK ForceField: a new generation molecular dynamics software package.
Modelling and Simulation in Materials Science and Engineering, 25(8): 085007, IOP Publishing, 2017.
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J. Barker and G. Bollerhey and J. Hamaekers
A Multilevel Approach to the Evolutionary Generation of Polycrystalline Structures.
Computational Materials Science, 114:54-63, 2016.
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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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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.
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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.
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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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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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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.
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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.
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A. M. Bittner, F. Heber, and J. Hamaekers.
Biomolecules as soft matter surfaces
Surface Science, 603:1922-1925, 2009.
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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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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.
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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.
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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.
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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.
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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.
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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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M. Griebel, J. Hamaekers, and C. Neuen.
Multiscale Simulation of Ion Migration for Battery Systems.
MRS Online Proceedings Library, volume 1535, 2013.
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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.
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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.
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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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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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M. Griebel, J. Hamaekers, and F. Heber.
BOSSANOVA: A bond order dissection approach for efficient electronic structure calculations. 2008.
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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
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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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Virtual Material Design and Numerical Simulation

German-Japanese Micro/Nano Applied Technology Symposium - Fraunhofer Symposium,
November 20th, 2012, Sendai, Japan

Sparse Grids for the Electronic Schrödinger Equation

Workshop on Mathematics and Numerical Analysis of Electronic Structure Models,
Beijing, China, June 11-15, 2012

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,

Computational Maths Seminar, School of Mathematics and Statistics, UNSW Sydney, Australia, March 2, 2010

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

• Practical Lab Numerical Simulation (module P4E1) - Particle methods and meshless discretizations
• Laboratory with Prof. Dr. Michael Griebel, Dipl.-Math. Christian Neuen and Dipl.-Inf. Ralph Thesen, University of Bonn, Germany.
• Programmierpraktikum numerische Algorithmen (module P2E1) - Partikelmethoden und gitterlose Diskretisierungen
• Laboratory with Prof. Dr. Michael Griebel, Dipl.-Math. Christian Neuen and Dipl.-Inf. Ralph Thesen, University of Bonn, Germany.

• Practical Lab Numerical Simulation (module P5SE1) - Particle methods and meshless discretizations
• Laboratory with Prof. Dr. Michael Griebel, Dipl.-Phys. Frederik Heber and Dipl.-Math. Ralf Wildenhues, University of Bonn, Germany.
• Programmierpraktikum numerische Algorithmen (module P2E1) - Partikelmethoden und gitterlose Diskretisierungen
• Laboratory with Prof. Dr. Michael Griebel, Dipl.-Phys. Frederik Heber and Dipl.-Math. Ralf Wildenhues, University of Bonn, Germany.

• Algorithmische Mathematik I (module V1G5)
• Lecture with Prof. Dr. Mario Bebendorf, University of Bonn, Germany.
• Tutorial Übungen zu Algorithmischer Mathematik I (module V1G5), University of Bonn, Germany.

• Practical Lab Numerical Simulation (module P5E1)- Particle methods and meshless discretization - Particle methods and meshless discretizations
• Laboratory with Prof. Dr. Michael Griebel, Dipl.-Phys. Frederik Heber and Dipl.-Math. Ralf Wildenhues, University of Bonn, Germany.

• Partikelmethoden und gitterlose Diskretisierung (Particle methods and meshless discretisations)
  
• Laboratory with Prof. Dr. Michael Griebel, Dr. Lukas Jager and Dipl.-Math. Ralf Wildenhues, University of Bonn, Germany.

• Numerische Simulation in der Moleküldynamik (Numerical Simulation in Molecular Dynamics)
• Laboratory with Prof. Dr. Michael Griebel, Prof. Dr. Thomas Gerstner and Dipl.-Math. Ralf Wildenhues, University of Bonn, Germany.

• Partikelmethoden und gitterlose Diskretisierungen (Particle methods and meshless discretizations)
• Laboratory with Prof. Dr. Michael Griebel, Dr. Lukas Jager and Dipl.-Math. Ralf Wildenhues, University of Bonn, Germany.

• Eurostars, ATOMMODEL, Atomic-scale Modeling of Novel-Metal Oxides in Electronics
• 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.