@article{GutheilBergGrotendorst2012,
  author    = {Gutheil, Inge and Berg, Tommy and Grotendorst, Johannes},
  title     = {Performance Analysis of Parallel Eigensolvers of two Libraries on BlueGene/P},
  series = {Journal of Mathematics and Systems Science},
  volume    = {2},
  journal   = {Journal of Mathematics and Systems Science},
  number    = {4},
  publisher = {David Publishing},
  address   = {Libertyville},
  issn      = {2159-5291},
  doi       = {10.17265/2159-5291/2012.04.003},
  pages     = {231 -- 236},
  year      = {2012},
  abstract  = {Many applications in computational science and engineering require the computation of eigenvalues and vectors of dense symmetric or Hermitian matrices. For example, in DFT (density functional theory) calculations on modern supercomputers 10\% to 30\% of the eigenvalues and eigenvectors of huge dense matrices have to be calculated. Therefore, performance and parallel scaling of the used eigensolvers is of upmost interest. In this article different routines of the linear algebra packages ScaLAPACK and Elemental for parallel solution of the symmetric eigenvalue problem are compared concerning their performance on the BlueGene/P supercomputer. Parameters for performance optimization are adjusted for the different data distribution methods used in the two libraries. It is found that for all test cases the new library Elemental which uses a two-dimensional element by element distribution of the matrices to the processors shows better performance than the old ScaLAPACK library which uses a block-cyclic distribution.},
  language  = {en}
}
@article{Grotendorst2012,
  author    = {Grotendorst, Johannes},
  title     = {Supercomputer programmieren - ein besonderes Studienangebot in J{\"u}lich},
  series = {Junge Wissenschaft. 27 (2012), H. 94},
  journal   = {Junge Wissenschaft. 27 (2012), H. 94},
  publisher = {-},
  isbn      = {0179-8529},
  pages     = {12 -- 14},
  year      = {2012},
  language  = {de}
}
@article{Grotendorst2012,
  author    = {Grotendorst, Johannes},
  title     = {IAS Winter School: Hierarchical Methods for Dynamics in Complex Molecular Systems},
  series = {Innovatives Supercomputing in Deutschland : inSiDE. 10 (2012), H. 1},
  journal   = {Innovatives Supercomputing in Deutschland : inSiDE. 10 (2012), H. 1},
  publisher = {-},
  pages     = {104},
  year      = {2012},
  language  = {en}
}
@book{Grotendorst2012,
  author    = {Grotendorst, Johannes},
  title     = {Hierarchical methods for dynamics in complex molecular systems : IAS Winter School, 5 - 9 March 2012, Forschungszentrum J{\"u}lich GmbH ; lecture notes / ed. by Johannes Grotendorst, Godehard Sutmann, Gerhard Gompper, Dominik Marx},
  publisher = {Forschungszentrum J{\"u}lich},
  address   = {J{\"u}lich},
  isbn      = {978-3-89336-768-9},
  pages     = {VI, 540 S. zahlr. Ill. u. graph. Darst.},
  year      = {2012},
  language  = {en}
}
@article{Grotendorst2011,
  author    = {Grotendorst, Johannes},
  title     = {On calculating the rate of linear convergence of non-linear transformed sequences},
  series = {Proceeding SNC '11 Proceedings of the 2011 International Workshop on Symbolic-Numeric Computation},
  journal   = {Proceeding SNC '11 Proceedings of the 2011 International Workshop on Symbolic-Numeric Computation},
  publisher = {ACM},
  address   = {New York, NY},
  isbn      = {978-1-4503-0515-0},
  pages     = {24 -- 33},
  year      = {2011},
  language  = {en}
}
@book{Grotendorst2009,
  author    = {Grotendorst, Johannes},
  title     = {Multiscale Simulation Methods in Molecular Sciences : Institute for Advanced Simulation (IAS) ; winter school, 2 - 6 March 2009, Forschungszentrum J{\"u}lich, Germany ; lecture notes},
  address   = {J{\"u}lich},
  isbn      = {978-3-9810843-8-2},
  pages     = {576 S. : graph. Darst.},
  year      = {2009},
  language  = {en}
}
@article{GrotendorstEitrichKlessetal.2007,
  author    = {Grotendorst, Johannes and Eitrich, T. and Kless, A. and Druska, C.},
  title     = {Classification of Highly Unbalanced CYP450 Data of Drugs Using Cost Sensitive Machine Learning Techniques / Eitrich, T. ; Kless, A. ; Druska, C. ; Meyer, W. ; Grotendorst J.},
  series = {Journal of Chemical Information and Modeling. 47 (2007), H. 1},
  journal   = {Journal of Chemical Information and Modeling. 47 (2007), H. 1},
  isbn      = {1549-9596},
  pages     = {92 -- 103},
  year      = {2007},
  language  = {en}
}
@book{Grotendorst2006,
  author    = {Grotendorst, Johannes},
  title     = {Computational Nanoscience: Do it yourself! : winter school, 14 - 22 February 2006, Forschungszentrum J{\"u}lich, Germany ; lecture notes / Grotendorst, Johannes},
  publisher = {NIC},
  address   = {J{\"u}lich},
  isbn      = {3-00-017350-1},
  pages     = {V, 527 S. : Ill., graph. Darst.},
  year      = {2006},
  language  = {en}
}
@article{GrotendorstScottAubertFrecon2006,
  author    = {Grotendorst, Johannes and Scott, Tony C. and Aubert-Fr{\´e}con, Monique},
  title     = {New Approach for the Electronic Energies of the Hydrogen Molecular Ion / Scott, Tony C. ; Aubert-Fr{\´e}con, Monique ; Grotendorst, Johannes},
  series = {Chemical Physics. 324 (2006), H. 2/3},
  journal   = {Chemical Physics. 324 (2006), H. 2/3},
  isbn      = {0301-0104},
  pages     = {323 -- 338},
  year      = {2006},
  language  = {en}
}
@book{Grotendorst2006,
  author    = {Grotendorst, Johannes},
  title     = {GALA - Gr{\"u}nenthal Applied Life Science Analysis : Bericht ; [Projektdokumentation] / John von Neumann-Institut f{\"u}r Computing (NIC); Zentralinstitut f{\"u}r Angewandte Mathematik. Achim Kless und Johannes Grotendorst (Hrsg.)},
  publisher = {NIC},
  address   = {J{\"u}lich},
  isbn      = {3-00-017349-8},
  pages     = {IV, 204 S : graph. Darst.},
  year      = {2006},
  language  = {en}
}
@book{GrotendorstScottMannetal.2005,
  author    = {Grotendorst, Johannes and Scott, Tony C. and Mann, Robert and Martinez Il, Roberto E.},
  title     = {General Relativity and Quantum Mechanics: Towards a Generalization of the Lambert W Function / Scott, Tony C. ; Mann, Robert ; Martinez Il, Roberto E. ; Grotendorst, Johannes},
  address   = {J{\"u}lich},
  pages     = {15 S.},
  year      = {2005},
  language  = {en}
}
@book{Grotendorst2004,
  author    = {Grotendorst, Johannes},
  title     = {High performance computing in chemistry : report of the joint research project: High Performance Computing in Chemistry - HPC-Chem ; funded by the Federal Ministry for Education and Research (BMBF) ; period: 1 March 2001 - 29 February 2004 / ed. by Johannes Grotendorst},
  publisher = {NIC},
  address   = {J{\"u}lich},
  isbn      = {3-00-013618-5},
  pages     = {IV, 149 S. : graph. Darst.},
  year      = {2004},
  language  = {en}
}
@article{GrotendorstScottAubertFreconetal.2004,
  author    = {Grotendorst, Johannes and Scott, Tony C. and Aubert-Fr{\´e}con, Monique and Hadinger, Gis{\`e}le},
  title     = {Asymptotically exact calculation of the exchange energies of one-active-electron diatomic ions with the surface integral method / Scott, Tony C. ; Aubert-Fr{\´e}con, Monique ; Hadinger, Gis{\`e}le ; Andrae, Dirk ; Grotendorst, Johannes ; Morgan Ill, John D.},
  series = {Journal of Physics B: Atomic, Molecular and Optival Physics. 37 (2004), H. 22},
  journal   = {Journal of Physics B: Atomic, Molecular and Optival Physics. 37 (2004), H. 22},
  isbn      = {0953-4075},
  pages     = {4451 -- 4469},
  year      = {2004},
  language  = {en}
}
@article{GrotendorstScottAubertFreconetal.2004,
  author    = {Grotendorst, Johannes and Scott, Tony C. and Aubert-Fr{\´e}con, Monique and Andrae, D.},
  title     = {Exchange Energy for Two-Active-Electron Diatomic Systems within the Surface Integral Method / Scott,T. C .; Aubert-Fr{\´e}con, M. ; Andrae, D. ; Grotendorst, J. ; Morgan III, J. D. ; Glasser, M. L.},
  series = {Applicable Algebra in Engineering, Communication and Computing. 15 (2004), H. 2},
  journal   = {Applicable Algebra in Engineering, Communication and Computing. 15 (2004), H. 2},
  isbn      = {0938-1279},
  pages     = {101 -- 128},
  year      = {2004},
  language  = {en}
}
@article{GrotendorstKlessDickhausetal.2004,
  author    = {Grotendorst, Johannes and Kless, A. and Dickhaus, T. and Meyer, W.},
  title     = {Data Mining in der pharmazeutischen Forschung und Entwicklung / Kless, A. ; Dickhaus, T. ; Meyer, W. ; Grotendorst, J.},
  series = {LITUS - Laboratory IT User Service. 1 (2004)},
  journal   = {LITUS - Laboratory IT User Service. 1 (2004)},
  pages     = {20 -- 21},
  year      = {2004},
  language  = {en}
}
@article{GrotendorstKlessEitrich2004,
  author    = {Grotendorst, Johannes and Kless, A. and Eitrich, T.},
  title     = {Data Mining in F \& E / Kless, A. ; Eitrich, T. ; Meyer, W. ; Grotendorst, J.},
  series = {BioWorld: Magazin f{\"u}r Molekularbiologische und Biotechnologische Applikationen. 9 (2004), H. 2},
  journal   = {BioWorld: Magazin f{\"u}r Molekularbiologische und Biotechnologische Applikationen. 9 (2004), H. 2},
  isbn      = {1424-8514},
  pages     = {22 -- 23},
  year      = {2004},
  language  = {en}
}
@book{Grotendorst2003,
  author    = {Grotendorst, Johannes},
  title     = {ComputerMathematik mit Maple},
  publisher = {Forschungszentrum J{\"u}lich},
  address   = {J{\"u}lich},
  isbn      = {3-89336-325-4},
  pages     = {VI, 274 S. : Ill., graph. Darst.},
  year      = {2003},
  language  = {de}
}
@book{Grotendorst2003,
  author    = {Grotendorst, Johannes},
  title     = {ComputerMathematik mit Maple / 2. Aufl.},
  publisher = {Forschungszentrum J{\"u}lich},
  address   = {J{\"u}lich},
  isbn      = {3-89336-354-8},
  pages     = {VI, 293 S. : graph. Darst. + 1 CD-ROM},
  year      = {2003},
  language  = {de}
}
@book{Grotendorst2002,
  author    = {Grotendorst, Johannes},
  title     = {Quantum simulations of complex many body systems/<1>},
  publisher = {Forschungszentrum J{\"u}lich},
  address   = {J{\"u}lich},
  isbn      = {3-00-009057-6},
  pages     = {V, 548 S. : graph. Darst.},
  year      = {2002},
  language  = {en}
}
@book{Grotendorst2002,
  author    = {Grotendorst, Johannes},
  title     = {Quantum simulations of complex many-body systems: from theory to algorithms : winter school, 25 February - 1 March 2002, Rolduc Conference Centre, Kerkrade, the Netherlands ; poster presentations / ed. by Johannes Grotendorst},
  publisher = {NIC},
  address   = {J{\"u}lich},
  isbn      = {3-00-009058-4},
  year      = {2002},
  language  = {en}
}