TY - JOUR A1 - Grotendorst, Johannes T1 - On calculating the rate of linear convergence of non-linear transformed sequences JF - Proceeding SNC '11 Proceedings of the 2011 International Workshop on Symbolic-Numeric Computation Y1 - 2011 SN - 978-1-4503-0515-0 SP - 24 EP - 33 PB - ACM CY - New York, NY ER - TY - BOOK A1 - Grotendorst, Johannes T1 - Computational Nanoscience: Do it yourself! : winter school, 14 - 22 February 2006, Forschungszentrum Jülich, Germany ; lecture notes / Grotendorst, Johannes Y1 - 2006 SN - 3-00-017350-1 N1 - NIC series ; 31 ; Forschungszentrum / John-von-Neumann-Institut für Computing PB - NIC CY - Jülich ER - TY - JOUR A1 - Grotendorst, Johannes A1 - Scott, Tony C. A1 - Aubert-Frécon, Monique T1 - New Approach for the Electronic Energies of the Hydrogen Molecular Ion / Scott, Tony C. ; Aubert-Frécon, Monique ; Grotendorst, Johannes JF - Chemical Physics. 324 (2006), H. 2/3 Y1 - 2006 SN - 0301-0104 SP - 323 EP - 338 ER - TY - BOOK A1 - Grotendorst, Johannes T1 - GALA - Grünenthal Applied Life Science Analysis : Bericht ; [Projektdokumentation] / John von Neumann-Institut für Computing (NIC); Zentralinstitut für Angewandte Mathematik. Achim Kless und Johannes Grotendorst (Hrsg.) Y1 - 2006 SN - 3-00-017349-8 N1 - NIC-Serie ; 30 ; John von Neumann-Institut für Computing PB - NIC CY - Jülich ER - TY - BOOK A1 - Grotendorst, Johannes A1 - Scott, Tony C. A1 - Mann, Robert A1 - Martinez Il, Roberto E. T1 - General Relativity and Quantum Mechanics: Towards a Generalization of the Lambert W Function / Scott, Tony C. ; Mann, Robert ; Martinez Il, Roberto E. ; Grotendorst, Johannes Y1 - 2005 N1 - Technical Report FZJ-ZAM-IB-2005-10 CY - Jülich ER - TY - BOOK A1 - Grotendorst, Johannes T1 - 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 Y1 - 2004 SN - 3-00-013618-5 N1 - NIC-Serie ; 25 ; John von Neumann Institute for Computing PB - NIC CY - Jülich ER - TY - JOUR A1 - Grotendorst, Johannes A1 - Scott, Tony C. A1 - Aubert-Frécon, Monique A1 - Hadinger, Gisèle T1 - Asymptotically exact calculation of the exchange energies of one-active-electron diatomic ions with the surface integral method / Scott, Tony C. ; Aubert-Frécon, Monique ; Hadinger, Gisèle ; Andrae, Dirk ; Grotendorst, Johannes ; Morgan Ill, John D. JF - Journal of Physics B: Atomic, Molecular and Optival Physics. 37 (2004), H. 22 Y1 - 2004 SN - 0953-4075 SP - 4451 EP - 4469 ER - TY - JOUR A1 - Grotendorst, Johannes A1 - Scott, Tony C. A1 - Aubert-Frécon, Monique A1 - Andrae, D. T1 - Exchange Energy for Two-Active-Electron Diatomic Systems within the Surface Integral Method / Scott,T. C .; Aubert-Frécon, M. ; Andrae, D. ; Grotendorst, J. ; Morgan III, J. D. ; Glasser, M. L. JF - Applicable Algebra in Engineering, Communication and Computing. 15 (2004), H. 2 Y1 - 2004 SN - 0938-1279 N1 - zugl. Technical Report FZJ-ZAM-IB-2004-02, April 2004, 24 pages SP - 101 EP - 128 ER - TY - BOOK A1 - Grotendorst, Johannes T1 - ComputerMathematik mit Maple Y1 - 2003 SN - 3-89336-325-4 PB - Forschungszentrum Jülich CY - Jülich ER - TY - BOOK A1 - Grotendorst, Johannes T1 - ComputerMathematik mit Maple / 2. Aufl. Y1 - 2003 SN - 3-89336-354-8 N1 - Schriften des Forschungszentrums Jülich : Reihe Informationstechnik ; 5 PB - Forschungszentrum Jülich CY - Jülich ER - TY - JOUR A1 - Grotendorst, Johannes A1 - Kless, A. A1 - Dickhaus, T. A1 - Meyer, W. T1 - Data Mining in der pharmazeutischen Forschung und Entwicklung / Kless, A. ; Dickhaus, T. ; Meyer, W. ; Grotendorst, J. JF - LITUS - Laboratory IT User Service. 1 (2004) Y1 - 2004 SP - 20 EP - 21 ER - TY - JOUR A1 - Grotendorst, Johannes A1 - Kless, A. A1 - Eitrich, T. T1 - Data Mining in F & E / Kless, A. ; Eitrich, T. ; Meyer, W. ; Grotendorst, J. JF - BioWorld: Magazin für Molekularbiologische und Biotechnologische Applikationen. 9 (2004), H. 2 Y1 - 2004 SN - 1424-8514 SP - 22 EP - 23 ER - TY - BOOK A1 - Grotendorst, Johannes T1 - Quantum simulations of complex many body systems/<1> Y1 - 2002 SN - 3-00-009057-6 N1 - NIC series ; 10 ; John-von-Neumann-Institut für Computing PB - Forschungszentrum Jülich CY - Jülich ER - TY - BOOK A1 - Grotendorst, Johannes T1 - 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 Y1 - 2002 SN - 3-00-009058-4 N1 - NIC series ; 11 ; Winter school ; (2002.02.25-03.01 : ; Kerkrade) PB - NIC CY - Jülich ER - TY - BOOK A1 - Grotendorst, Johannes T1 - Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms, Audio-Visual Lecture Notes / Grotendorst, Johannes [Ed.] Y1 - 2002 SN - 3-00-010000-8 N1 - NIC series ; 14 PB - NIC CY - Jülich ER - TY - BOOK A1 - Grotendorst, Johannes T1 - Workshop on Molecular Dynamics on Parallel Computers John von Neumann Institute for Computing (NIC), Research Centre Jülich, Germany 8 - 10 February 1999 Y1 - 2000 SN - 981-02-4232-8 N1 - Workshop on Molecular Dynamics on Parallel Computers <1999, Jülich> ; John-von-Neumann-Institut für Computing PB - World Scientific CY - Singapore ER - TY - BOOK A1 - Grotendorst, Johannes T1 - Modern methods and algorithms of quantum chemistry : winter school, 21 - 25 February 2000, Forschungszentrum Jülich, Germany ; proceedings / organized by John-von-Neumann-Institute for Computing (NIC). Ed. by Johannes Grotendorst ... 2. ed. Y1 - 2000 SN - 3-00-005834-6 N1 - NIC series ; 3 ; Forschungszentrum ; John-von-Neumann-Institut für Computing PB - NIC CY - Jülich ER - TY - BOOK A1 - Grotendorst, Johannes T1 - Modern methods and algorithms of quantum chemistry : winter school, 21 - 25 February 2000, Forschungszentrum Jülich, Germany ; proceedings / organized by John-von-Neumann-Institute for Computing (NIC). Ed. by Johannes Grotendorst ... Y1 - 2000 SN - 3-00-005618-1 N1 - NIC series ; 1 ; Forschungszentrum ; John-von-Neumann-Institut für Computing PB - NIC CY - Jülich ER - TY - BOOK A1 - Grotendorst, Johannes T1 - Modern methods and algorithms of quantum chemistry : winter school, 21 - 25 February 2000, Forschungszentrum Jülich, Germany ; Poster Presentations / organized by John-von-Neumann-Institute for Computing (NIC). Ed. by Johannes Grotendorst ... Y1 - 2000 SN - 3-00-005746-3 N1 - NIC series ; 2 ; Forschungszentrum ; John-von-Neumann-Institut für Computing PB - NIC CY - Jülich ER - TY - BOOK A1 - Grotendorst, Johannes T1 - Gekoppelte SMP-Systeme im wissenschaftlich-technischen Hochleistungsrechnen - Status und Entwicklungsbedarf : Analyse im Auftrag des BMBF / Federführung: Zentralinstitut für Angewandte Mathematik, Forschungszentrum Jülich GmbH ... Ansprechpartner: F. Hoßfeld Y1 - 1999 N1 - Förderkennzeichen BMBF 01 IR 903. - Engl. Zsfassung u.d.T.: Coupled SMP-systems for scientific high-performance computing. PB - Zentralinstitut für Angewandte Mathematik CY - Jülich ER - TY - JOUR A1 - Grotendorst, Johannes A1 - Dornseiffer, Jürgen T1 - Computer-aided Modelling and Simulation of the Thermodynamics of Steam Reforming / Grotendorst, Johannes ; Dornseiffer, Jürgen JF - Mathematics and Computers in Simulation. 51 (2000), H. 5 Y1 - 2000 SN - 0378-4754 N1 - Technical Report FZJ-ZAM-IB-9812, August 1998 SP - 451 EP - 471 ER - TY - BOOK A1 - Grotendorst, Johannes T1 - Multiscale Simulation Methods in Molecular Sciences : Institute for Advanced Simulation (IAS) ; winter school, 2 - 6 March 2009, Forschungszentrum Jülich, Germany ; lecture notes Y1 - 2009 SN - 978-3-9810843-8-2 CY - Jülich ER - TY - JOUR A1 - Grotendorst, Johannes A1 - Eitrich, T. A1 - Kless, A. A1 - Druska, C. T1 - Classification of Highly Unbalanced CYP450 Data of Drugs Using Cost Sensitive Machine Learning Techniques / Eitrich, T. ; Kless, A. ; Druska, C. ; Meyer, W. ; Grotendorst J. JF - Journal of Chemical Information and Modeling. 47 (2007), H. 1 Y1 - 2007 SN - 1549-9596 SP - 92 EP - 103 ER - TY - JOUR A1 - Grotendorst, Johannes T1 - Maple programs for converting series expansions to rational functions using the Levin transformation automatic generation of FORTRAN functions for numerical applications JF - Computer Physics Communications. 55 (1991), H. 3 Y1 - 1991 SN - 0010-4655 SP - 325 EP - 335 ER - TY - BOOK A1 - Grotendorst, Johannes T1 - Höchstleistungsrechnen in der Chemie / Esser, Rüdiger ; Grotendorst, Johannes ; Lewerenz, Marius [Eds.] Y1 - 1998 N1 - Tagung für industrielle Anwender vom 16. bis 18.2.1998 im Forschungszentrum Jülich ER - TY - JOUR A1 - Grotendorst, Johannes A1 - Schoberth, S. M. A1 - Chapman, B. E. A1 - Kuchel, P. W. T1 - Ethanol Transport in Zymomonas mobilis Measured by Using in Vivo Nuclear Magnetic Resonance Spin Transfer / Schoberth, S. M. ; Chapman, B. E. ; Kuchel, P. W. ; Wittig, R. M. ; Grotendorst, Johannes ; Jansen, Paul ; Graaf, A. A. de JF - Journal of Bacteriology. 178 (1996), H. 6 Y1 - 1996 SN - 0021-9193 SP - 1756 EP - 1761 ER - TY - JOUR A1 - Grotendorst, Johannes A1 - Shuang-Ren, Zhao A1 - Halling, Horst T1 - Calculation of the Potential Distribution for a Three-Layer Spherical Volume Conductor / Shuang-Ren, Zhao ; Grotendorst, Johannes ; Halling, Horst JF - MapleTech . 2 (1996), H. 1 Y1 - 1996 SN - 1061-5733 N1 - zugl. Technical Report KFA-ZAM-IB-9511 ; The Maple Technical Newsletters SP - 59 EP - 66 ER - TY - BOOK A1 - Grotendorst, Johannes T1 - Calculation of Chemical Equilibrium Compositions : Interner Bericht Y1 - 1994 N1 - Technical Report IB-9406 ; KFA-ZAM-IB-9406 PB - Forschungszentrum Jülich CY - Jülich ER - TY - BOOK A1 - Grotendorst, Johannes A1 - Dornseiffer, Jürgen A1 - Schoberth, Siegfried M. T1 - Symbolic-numeric computation techniques for problem-solving in Physical Chemistry and Biochemistry . Stand 08.06.1994 / Grotendorst, Johannes ; Dornseiffer, Jürgen ; Schoberth, Siegfried M. Y1 - 1994 N1 - zgl. Technical Report KFA-ZAM-IB-9414 ; Proceedings of the Maple Summer Workshop and Symposium (MSWS'94), Rensselaer Polytechnic Institute, 9-13 August 1994, Troy, New York PB - ZAM, KFA CY - Jülich ER - TY - BOOK A1 - Grotendorst, Johannes A1 - Dornseiffer, Jürgen A1 - Schoberth, Siegfried M. T1 - Symbolic-numeric computation techniques for problem-solving in Physical Chemistry and Biochemistry . Stand 08.06.1994 / Grotendorst, Johannes ; Dornseiffer, Jürgen ; Schoberth, Siegfried M. Y1 - 1994 N1 - zgl. Technical Report KFA-ZAM-IB-9414 ; Proceedings of the Maple Summer Workshop and Symposium (MSWS'94), Rensselaer Polytechnic Institute, 9-13 August 1994, Troy, New York PB - ZAM, KFA CY - Jülich ER - TY - JOUR A1 - Grotendorst, Johannes A1 - Jansen, Paul A1 - Schoberth, Siegfried T1 - On Solving the McConnell Equations in Biochemistry / Grotendorst, Johannes ; Jansen, Paul ; Schoberth, Siegfried JF - MapleTech. 1 (1993) Y1 - 1993 SN - 1061-5733 N1 - zgl. Technical Report KFA-ZAM-IB-9314 ; The Maple Technical Newsletter SP - 56 EP - 62 ER - TY - JOUR A1 - Grotendorst, Johannes T1 - Algorithms of mixed symbolic-numeric type for rational approximation JF - Artificial intelligence, expert systems and symbolic computing : selected and revised papers from the IMACS 13th World Congress [on Computation and Applied Mathematics], Dublin, Ireland, July 1991 / ed. by Elias N. Houstis ... Y1 - 1992 SN - 0-444-89703-8 N1 - zgl. Technical Report KFA-ZAM-IB-9205 ; World Congress on Computation and Applied Mathematics <13, 1991, Dublin> ; International Association for Mathematics and Computers in Simulation SP - 145 EP - 154 PB - North-Holland CY - Amsterdam ER - TY - JOUR A1 - Grotendorst, Johannes T1 - A Maple package for transforming series, sequences and functions JF - Computer Physics Communications. 67 (1991), H. 2 Y1 - 1991 SN - 0010-4655 SP - 325 EP - 342 ER - TY - JOUR A1 - Grotendorst, Johannes T1 - Approximating functions by means of symbolic computation and a general extrapolation method JF - Computer Physics Communications. 59 (1990), H. 2 Y1 - 1990 SN - 0010-4655 SP - 289 EP - 301 ER - TY - JOUR A1 - Gutheil, Inge A1 - Berg, Tommy A1 - Grotendorst, Johannes T1 - Performance Analysis of Parallel Eigensolvers of two Libraries on BlueGene/P JF - Journal of Mathematics and Systems Science N2 - 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. KW - performance analysis KW - Elemental KW - ScaLAPACK KW - eigensolvers KW - Numerical linear algebra Y1 - 2012 U6 - http://dx.doi.org/10.17265/2159-5291/2012.04.003 SN - 2159-5291 VL - 2 IS - 4 SP - 231 EP - 236 PB - David Publishing CY - Libertyville ER - TY - JOUR A1 - Grotendorst, Johannes T1 - Supercomputer programmieren - ein besonderes Studienangebot in Jülich JF - Junge Wissenschaft. 27 (2012), H. 94 Y1 - 2012 SN - 0179-8529 SP - 12 EP - 14 PB - - ER - TY - JOUR A1 - Grotendorst, Johannes T1 - IAS Winter School: Hierarchical Methods for Dynamics in Complex Molecular Systems JF - Innovatives Supercomputing in Deutschland : inSiDE. 10 (2012), H. 1 Y1 - 2012 SP - 104 PB - - ER - TY - BOOK A1 - Grotendorst, Johannes T1 - Hierarchical methods for dynamics in complex molecular systems : IAS Winter School, 5 - 9 March 2012, Forschungszentrum Jülich GmbH ; lecture notes / ed. by Johannes Grotendorst, Godehard Sutmann, Gerhard Gompper, Dominik Marx Y1 - 2012 SN - 978-3-89336-768-9 N1 - (Schriften des Forschungszentrums Jülich IAS Series 10) PB - Forschungszentrum Jülich CY - Jülich ER -