Staff Dr. Jan Hamaekers
Contact Information
Address:
Fraunhofer-Institut für Algorithmen und Wissenschaftliches Rechnen SCAI
Friedrich-Hirzebruch-Allee 7
53115 Bonn
Friedrich-Hirzebruch-Allee 7
53115 Bonn
Phone:
+49 228 73-69771
Office:
FHA7 2.011
E-Mail:
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Affiliated to Fraunhofer SCAI
Research Interests
- 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.
- Approximate approximation: Adaptive wavelet-like multiscale Gaussian frame approach.
- New numerical algorithms for the electronic Schrödinger equation.
- Development of efficient quantum mechanical (QM) and molecular mechanical (MM) methods for nanoscale dynamics simulations.
- ESPACK: A parallel electronic structure dynamics software package.
- TREMOLO: A parallel molecular dynamics software package.
- Development of new efficient hierarchical QM/QM and QM/MM algorithms.
Gallery
- Application of new numerical methods for high dimensional problems to the Schrödinger equation.
- Application of QM and MM methods for problems in chemistry, biochemistry, molecular physics, solid state physics, material science and nanotechnology.
Teaching
Summer semester 2021
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Practical Lab Numerical Simulation Particle methods and meshless discretizations
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Programmierpraktikum numerische Algorithmen Partikelmethoden und gitterlose Diskretisierungen
Summer semester 2020
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Practical Lab Numerical Simulation Particle methods and meshless discretizations
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Programmierpraktikum numerische Algorithmen Partikelmethoden und gitterlose Diskretisierungen
Research Projects
Current
Molecular Dynamics Simulations for Material Science Applications
Completed
A dimension-adaptive sparse grid method for the Schrödinger equation
Cooperation with Asociacion CIC nanoGUNE - Self-Assembly
Cooperation with Labein Centro Tecnologico, Bilbao, Spain
Development of efficient algorithms for nanoscale dynamics simulations based on first principles methods
Multiscale QM/MM simulations of the growth process and the material properties of inorganic nanotubes and nanotube composites
Parallel methods for short- and long-ranged potentials in Molecular Dynamics
TREMOLO - a parallel molecular dynamics software package
Publications
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Rapid prescreening of organic compounds for redox flow batteries: a graph convolutional network for predicting reaction enthalpies from smiles.
L.-S. Berg, J. Hamaekers, J. Barker, and A. Maass.
Batteries & Supercaps, 2021.
BibTeX
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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
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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
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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
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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
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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
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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
DOI
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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
PostScript
PDF
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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
PostScript
PDF
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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
PostScript
PDF
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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
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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
PostScript
PDF
Link
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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
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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
PostScript
PDF
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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
PostScript
PDF
-
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
PostScript
PDF
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Ebene-Wellen basiertes, adaptives und paralleles Verfahren für die Dichtefunktionaltheorie.
J. Hamaekers.
Diplomarbeit, Institut für Angewandte Mathematik, Universität Bonn, Bonn, Germany, 2002.
BibTeX
PostScript
PDF
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Rapid prescreening of organic compounds for redox flow batteries: a graph convolutional network for predicting reaction enthalpies from smiles. L.-S. Berg, J. Hamaekers, J. Barker, and A. Maass. Batteries & Supercaps, 2021. BibTeX
-
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
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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
-
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
-
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
-
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
-
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 DOI
-
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 PostScript PDF
-
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 PostScript PDF
-
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 PostScript PDF
-
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
-
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 PostScript PDF Link
-
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
-
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 PostScript PDF
-
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 PostScript PDF
-
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 PostScript PDF
-
Ebene-Wellen basiertes, adaptives und paralleles Verfahren für die Dichtefunktionaltheorie. J. Hamaekers. Diplomarbeit, Institut für Angewandte Mathematik, Universität Bonn, Bonn, Germany, 2002. BibTeX PostScript PDF