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Staff Dr. Jan Hamaekers

Contact Information

Address:
Fraunhofer-Institut für Algorithmen und Wissenschaftliches Rechnen SCAI
Endenicher Allee 19b
53115 Bonn
Phone: +49 228 73-69771
Office: EA19b 2.011
E-Mail: ed tod refohnuarf tod iacs ta srekeamah tod naja tod b@foo tod de

Affiliated to Fraunhofer SCAI

Research Interests

  • Application of new numerical methods for high dimensional problems to the Schrödinger equation.
Potential (unit cell)
Potential (unit cell)
Symmetric groundstate
Symmetric groundstate
Antisymmetric groundstate
Antisymmetric groundstate
Antisymmetric groundstate for N=2
Antisymmetric groundstate for N=2
Antisymmetric groundstate for N=3
Antisymmetric groundstate for N=3
Excited state (2p) of H atom
Excited state (2p) of H atom
Rank-1 approximation of He
Rank-1 approximation of He
Adaptive sparse grid for two electron correlation
Adaptive sparse grid for two electron correlation
Groundstate of He
Groundstate of He
  • Application of QM and MM methods for problems in chemistry, biochemistry, molecular physics, solid state physics, material science and nanotechnology.
GaAs unit cell
GaAs unit cell
C-Nanotube + H<sub>2</sub>
C-Nanotube + H2
NaPO unit cell
NaPO unit cell
C-NT in polyethylene with cross-links
C-NT in polyethylene with cross-links
Functionalized BN-NT
Functionalized BN-NT
BN-NT in Si<sub>3</sub>B<sub>3</sub>N<sub>7</sub>
BN-NT in Si3B3N7
Cementitious silicate hydrate (C-S-H) gels
Cementitious silicate hydrate (C-S-H) gels
Growth of amorphous Si-O NT on functionalized BN-NT
Growth of amorphous Si-O NT on functionalized BN-NT
Benzene droplet on SiO<sub>2</sub>
Benzene droplet on SiO2

Teaching

Winter semester 2017/18

Summer semester 2016

See teaching activities of the whole group.

Research Projects

Current

High-dimensional problems and multi-scale methods

Project Area J, Cluster of Excellence.

Homepage.

Molecular Dynamics Simulations for Material Science Applications

Completed

A dimension-adaptive sparse grid method for the Schrödinger equation

DFG priority program 1145.

Homepage.

CODICE - Computationally Driven design of Innovative Cement-based materials

EU FP7.

Homepage.

Cooperation with Asociacion CIC nanoGUNE - Self-Assembly

Homepage.

Cooperation with Labein Centro Tecnologico, Bilbao, Spain

Homepage.

Development of efficient algorithms for nanoscale dynamics simulations based on first principles methods

Show description.

Multiscale QM/MM simulations of the growth process and the material properties of inorganic nanotubes and nanotube composites

DFG priority program 1165.

Homepage.

Parallel methods for short- and long-ranged potentials in Molecular Dynamics

TREMOLO - a parallel molecular dynamics software package

Homepage.

Publications

  1. An adaptive multiscale approach for electronic structure methods. M. Griebel, J. Hamaekers, and R. Chinnamsetty. Multiscale Modeling & Simulation, 16(2):752–776, 2018. Also available as INS Preprint No. 1601. BibTeX PDF Publisher
  2. Insights into the folding of disulfide-rich µ-conotoxins. A. A. Paul George, P. Heimer, A. Maaß, J. Hamaekers, M. Hofmann-Apitius, A. Biswas, and D. Imhof. ACS Omega, 3(10):12330–12340, 2018. BibTeX Publisher
  3. LC-GAP: localized coulomb descriptors for the gaussian approximation potential. J. Barker, J. Bulin, J. Hamaekers, and S. Mathias. In M. Griebel, A. Schüller, and M. A. Schweitzer, editors, Scientific Computing and Algorithms in Industrial Simulations: Projects and Products of Fraunhofer SCAI, pages 25–42. Springer International Publishing, Cham, 2017. BibTeX PDF
  4. The octet rule in chemical space: generating virtual molecules. R. Israels, A. Maaß, and J. Hamaekers. Molecular diversity, 21(4):769–778, 2017. BibTeX Publisher
  5. ATK-ForceField: a new generation molecular dynamics software package. J. Schneider, J. Hamaekers, S. Chill, S. Smidstrup, J. Bulin, R. Thesen, A. Blom, and K. Stokbro. Modelling and Simulation in Materials Science and Engineering, 25(8):085007, 2017. BibTeX
  6. A multilevel approach to the evolutionary generation of polycrystalline structures. J. Barker, G. Bollerhey, and J. Hamaekers. Computational Materials Science, 114:54–63, 2016. also available as INS Preprint No. 1525. BibTeX PDF
  7. A finite element study on the effect of curvature on the reinforcement of matrices by randomly distributed and curved nanotubes. C. Diedrich, D. Dijkstra, J. Hamaekers, B. Henninger, and M. Randrianarivony. Journal of Computational and Theoretical Nanoscience, 12:2108–2116, 2015. BibTeX PDF
  8. Fast discrete Fourier transform on generalized sparse grids. M. Griebel and J. Hamaekers. In Sparse grids and Applications, volume 97 of Lecture Notes in Computational Science and Engineering, pages 75–108. Springer, 2014. BibTeX PDF
  9. A bond order dissection ANOVA approach for efficient electronic structure calculations. M. Griebel, J. Hamaekers, and F. Heber. In Extraction of Quantifiable Information from Complex Systems, volume 102 of Lecture Notes in Computational Science and Engineering, pages 211–235. Springer, 2014. BibTeX PDF
  10. Multiscale simulation of ion migration for battery systems. C. Neuen, M. Griebel, and J. Hamaekers. MRS Online Proceedings Library, 2013. Also available as INS Preprint no. 1208. BibTeX PDF Publisher
  11. The nano-branched structure of cementitious calcium-silicate-hydrate gel. J. S. Dolado, M. Griebel, J. Hamaekers, and F. Heber. Journal of Materials Chemistry, 21:4445–4449, 2011. BibTeX PDF Publisher Link
  12. BOSSANOVA - A bond order dissection approach for efficient electronic structure calculations. M. Griebel, J. Hamaekers, and F. Heber. Oberwolfach Report, 32:1804–1808, 2011. BibTeX Publisher
  13. Tensor product multiscale many-particle spaces with finite-order weights for the electronic Schrödinger equation. M. Griebel and J. Hamaekers. 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. BibTeX
  14. Tensor product multiscale many-particle spaces with finite-order weights for the electronic Schrödinger equation. M. Griebel and J. Hamaekers. Zeitschrift für Physikalische Chemie, 224:527–543, 2010. Also available as INS Preprint no 0911. BibTeX PDF
  15. 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. J. Hamaekers. Südwestdeutscher Verlag für Hochschulschriften, Saarbrücken, 2010. ISBN 978-3-8381-1578-8. BibTeX
  16. Biomolecules as soft matter surfaces. A. M. Bittner, F. Heber, and J. Hamaekers. Surface Science, 603:1922–1925, 2009. BibTeX Publisher
  17. A molecular dynamics study on the impact of defects and functionalization on the Young modulus of boron-nitride nanotubes. M. Griebel, J. Hamaekers, and F. Heber. Computational Materials Science, 45(4):1097–1103, 2009. BibTeX PDF
  18. Tensor Product Multiscale Many–Particle Spaces with Finite–Order Weights for the Electronic Schödinger Equation. J. Hamaekers. Dissertation, Institut für Numerische Simulation, Universität Bonn, jul 2009. BibTeX Read
  19. BOSSANOVA: A bond order dissection approach for efficient electronic structure calculations. M. Griebel, J. Hamaekers, and F. Heber. INS Preprint 0704, Institut für Numerische Simulation, Universität Bonn, 2008. BibTeX PDF
  20. A molecular dynamics study of the aluminosilicate chains structure in Al-rich calcium silicate hydrated (C-S-H) gels. H. Manzano, J. Dolado, M. Griebel, and J. Hamaekers. physica status solidi (a) - applications and materials science, 205(6):1324–1329, 2008. Also as INS Preprint No. 0707. BibTeX PDF Publisher
  21. A molecular dynamics study of cementitious silicate hydrate (C-S-H) gels. J. S. Dolado, M. Griebel, and J. Hamaekers. Journal of the American Ceramic Society, 90(12):3938–3942, 2007. Also as INS Preprint No. 0701. BibTeX PDF PostScript
  22. Molecular dynamics simulations of boron-nitride nanotubes embedded in amorphous Si-B-N. M. Griebel and J. Hamaekers. Computational Materials Science, 39(3):502–517, 2007. Also as INS Preprint No. 0501. BibTeX PDF PostScript
  23. Sparse grids for the Schrödinger equation. M. Griebel and J. Hamaekers. Mathematical Modelling and Numerical Analysis, 41(2):215–247, 2007. Special issue on Molecular Modelling. Also as INS Preprint No. 0504. BibTeX PDF PostScript
  24. A wavelet based sparse grid method for the electronic Schrödinger equation. M. Griebel and J. Hamaekers. In M. Sanz-Solé, J. Soria, J. Varona, and J. Verdera, editors, Proceedings of the International Congress of Mathematicians, volume III, 1473–1506. Madrid, Spain, August 22–30 2006. European Mathematical Society. Also as INS Preprint No. 0603. BibTeX PDF
  25. Molecular dynamics simulations of the mechanical properties of polyethylene-carbon nanotube composites. M. Griebel and J. Hamaekers. In M. Rieth and W. Schommers, editors, Handbook of Theoretical and Computational Nanotechnology, volume 9, chapter 8, pages 409–454. American Scientific Publishers, 2006. BibTeX PDF PostScript Link
  26. Molecular dynamics simulations of the influence of chemical cross-links on the elastic moduli of polymer-carbon nanotube composites. M. Griebel, J. Hamaekers, and R. Wildenhues. In J. Sanchez, editor, Proceedings 1st Nanoc-Workshop. LABEIN, Bilbao, Spain, 2005. Also as INS Preprint No. 0503. BibTeX PDF
  27. Molecular dynamics of mechanical properties of boron-nitride nanotubes embedded in Si-B-N ceramics. M. Griebel and J. Hamaekers. In N. M. Ghoniem, editor, Conference Proceedings, Second International Conference on Multiscale Materials Modeling, 51–55. Mechanical and Aerospace Engineering Department, University of California Los Angeles, October 11–15 2004. BibTeX PDF PostScript
  28. Molecular dynamics simulations of the elastic moduli of polymer-carbon nanotube composites. M. Griebel and J. Hamaekers. Computer Methods in Applied Mechanics and Engineering, 193(17–20):1773–1788, 2004. BibTeX PDF PostScript
  29. Molecular dynamics simulations of the elastic moduli of polymer-carbon nanotube composites. M. Griebel and J. Hamaekers. In D. Hui, editor, ICCE-10, 213–214. College of Engineering, University of New Orleans, July 20–26 2003. International Community for Composites Engineering. BibTeX PDF PostScript
  30. Ebene-Wellen basiertes, adaptives und paralleles Verfahren für die Dichtefunktionaltheorie. J. Hamaekers. Diplomarbeit, Institut für Angewandte Mathematik, Universität Bonn, Bonn, Germany, 2002. BibTeX PDF PostScript