Geerd Diercksen

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Geerd Diercksen (2013)

Geerd Heinrich Friedrich Diercksen (born March 25, 1936 in Hanover ) is a German theoretical chemist and a pioneer of computational chemistry . He received his doctorate in 1963 under Heinz-Werner Preuß at the Johann Wolfgang Goethe University in Frankfurt am Main , completed his habilitation in chemistry at the Technical University of Munich in 1973 and was appointed adjunct professor there in 1983 . From 1965 to 2001 he was a research assistant at the Max Planck Institute for Astrophysics in Garching and has been an associated research assistant at the institute since 2001 .

biography

Geerd Diercksen passed his Abitur in the spring of 1956 at the Luther School in Hanover . In the summer semester of 1956 he began studying chemistry at the Technical University of Hanover (today Gottfried Wilhelm Leibniz University ). In parallel to studying chemistry, he attended the lectures and exercises required for the intermediate diploma in mathematics and physics. In October 1961 he passed the diploma examination in chemistry (Dipl. Chemiker). His interest in theoretical chemistry was aroused by a lecture by Werner Fischer and deepened by attending a summer school organized by Per-Olov Löwdin in 1960 at Uppsala University .

In the winter semester of 1961/62 Diercksen began his doctorate under Heinz-Werner Preuss at the Johann Wolfgang Goethe University in Frankfurt (Main) in the Institute for Physical Chemistry of Hermann Hartmann , the doyen of theoretical chemistry in Germany at the time, which he obtained at the end of 1963 graduated (Dr. phil. nat.) ( contributions to the extension of Hückel's theory of π-electron systems ). From April 1964 he worked for one year as a Senior Research Fellow at Keele University (Staffs) with Roy McWeeny. In April 1965 he accepted an offer from Ludwig Biermann to work as a research assistant at the Max Planck Institute for Physics and Astrophysics (MPA) in Munich. In 1973 he completed his habilitation in chemistry at the Technical University of Munich , where he was appointed associate professor in 1983. Since his release in 2001 he has been working as an Associate Research Associate at the MPA.

At the Max Planck Institute, Diercksen built up a wide network of international scientific collaborations. In particular, he made it possible for numerous colleagues from Eastern Europe to work as visiting scholars at the MPA and to establish contacts with colleagues from Western Europe, America and Asia. He hosted nine Humboldt Fellows . With one of them, Tokuei Sako ( Nihon University , Tokyo), he has enjoyed a long-term, successful collaboration beyond his commitment. He was also the host of five Humboldt Prize winners : Włodzimierz Kołos ( University of Warsaw ), Turgay Uzer ( Georgia Institute of Technology ), Michael C. Zerner ( University of Florida ), Josef Paldus ( University of Waterloo ) and Enrico Clementi (Como) .

As a visiting scientist, Diercksen worked for one year at the IBM research laboratory in San Jose (CAL) and at the Harvard College Observatory in Cambridge (MASS). As a research award winner from various partner organizations of the Alexander von Humboldt Foundation (Humboldt Mutual Prize), he worked for one year in Canada with J. Paldus and Vedine H. Smith ( Queen's University ), in Brazil with Sylvio Canuto ( University of Sao Paulo ) and spent six months in Japan with Kaoru Yamanuchi ( University of Tokyo ). Numerous other stays abroad of up to several months took him to the partner institutes as part of his scientific collaborations, including in Brazil, Chile, Canada, Great Britain, India, Japan, Poland, Sweden, Slovakia, Venezuela, Uruguay and the USA. In 1969, together with Alain Veillard ( Université de Strasbourg ), he initiated the triennial series of European Seminars on Computational Methods in Quantum Chemistry and headed five NATO Advanced Study Institutes (1974 together with Alain Veillard ( University of Strasbourg ) and Brian T. Sutcliffe ( University of York and Free University of Brussels ); 1982 with Stephen Wilson; 1984 with Walter F. Huebner ( Los Alamos National Laboratory ) and Peter W. Langhoff ( University of California , San Diego); 1991 and 1996 with S. Wilson).

Diercksen was co-editor of Computer Physics Communications from 1985 to 2000 . From 2002 to 2009 he was a German member of the COST Technical Committee for Telecommunications, Information Science and Technology (TIWT) , from 2001 to 2005 Chairman of the Management Committee of the COST Action ICT282 Knowledge Exploration in Science and Technology and 2002–2004 scientific advisor of the IST-2001- 37238 Open Computing GRID for Molecular Science and Engineering in the 5th Framework Program of the EU.

Diercksen is a member of the German Society of Humboldtians e. V. (Humboldt Club) and the German Society of JSPS Scholarship Holders e. V. (JSPS Club).

Work areas

Geerd Diercksen has mainly dealt with the development and implementation of ab initio methods and their application for the precise and reliable calculation of the properties of small molecules. The implemented methods are the Hartree-Fock method and a configuration interaction method based on the symmetrical group (together with Włodzisław Duch and Jacek Karwowski, Nicolaus Copernicus University in Toruń). For his investigations, Geerd Diercksen also used coupled cluster methods in various approximations and polarization propagator methods. Of his wide-ranging scientific interests, only a few can be mentioned as examples: Early work dealt with hydrogen bonds . The results were summarized in his habilitation thesis. He calculated the first video of the electron distribution in the hydrogen bond in the formation of dimeric water. Together with Wolfgang Kraemer (MPA) and Björn Roos ( University of Lund ) he calculated the electron correlation energy of the hydrogen bond in dimeric water for the first time. Further topics of his work are ionization potentials and photoelectron spectra of atoms and molecules (together with Wolfgang von Niessen, TU Braunschweig , and Lorenz S. Cederbaum, Ruprecht-Karls-Universität Heidelberg ), electrical moments and polarizabilities (together with Ivan Černušák, Vladimir Kellö , Mirowslav Urban, Comenius University Bratislava, and Andrzej Sadlej, University Toruń) and collision cross-sections of molecules (together with Gerd Billing), University of Copenhagen , and Reinhard Schinke, Max Planck Institute for Dynamics and Self-Organization . The work on impact cross-sections required the complex calculation of potential hypersurfaces with sometimes more than 100 support points. For many years, some of these surfaces served as the standard for the development of new methods for calculating impact cross-sections. His later work is devoted to the properties of quantum systems in non-Coulomb potentials, including the origin of Hund's first rule in atoms and quantum dots (together with Tokuei Sako). In parallel to his quantum chemical investigations, Diercksen dealt with the development of intelligent software. In this context, various works on neural networks were created (together with Włodzisław Duch) as well as the two projects mentioned above: Knowledge Exploration in Science and Technology and Open Computing GRID for Molecular Science and Engineering .

Honors

Geerd Diercksen was awarded the gold medal of the Faculty of Natural Sciences at Comenius University in Bratislava and received five research awards (Humboldt Mutual Prize) ( University of São Paulo , University of Waterloo and Queen's University , India, Poland and University of Tokyo ).

Works

The scientific contributions of Geerd Diercksen are published in 250 publications in refereed scientific journals. He is editor / co-editor of the proceedings of the five NATO Advanced Study Institutes he heads .

literature

Web links

Individual evidence

  1. ↑ G. Diercksen, infrared spectra of carbon monoxide after adsorption on platinum and copper films deposited in a high vacuum , Hanover, Technical University Hanover, diploma thesis , 1961
  2. ↑ G. Diercksen, contributions to the extension of Hückel's theory of π-electron systems , Frankfurt am Main, Johann Wolfgang Goethe University, doctoral thesis , 1963
  3. ↑ Doctoral degree regulations of the mathematical and natural science departments of the Johann Wolfgang Goethe University Frankfurt am Main from May 26, 1993 , accessed on November 9, 2018
  4. ↑ R. McWeeny and G. Diercksen, self-consistent perturbation theory. II. Extension to open shells . The Journal of Chemical Physics 49, 4852-4856 (1968), doi: 10.1063 / 1.1669970
  5. ↑ GHF Diercksen, Quantum Theoretical Investigations of Intermolecular Interactions in Ionic-Aqueous Solutions and Vapor Phases, Technical University of Munich (TUM), Habilitation thesis , Munich, 1973
  6. ↑ J Karwowski and JR Sabin, Preface , Advances in Quantum Chemistry, Vol. 28, Academic Press 1997, p. xv, ISBN 0-12-034828-4
  7. ↑ GHF Diercksen, The History of the 1st Seminar on Computational Methods in Quantum Chemistry (manuscript), 10th Seminar on Computational Methods in Quantum Chemistry, Strasbourg 1969
  8. ↑ GHF Diercksen, computational chemistry from a Personal Perspective (Closing Remarks) (manuscript), 10th Seminar on Computational Methods in Quantum Chemistry, Strasbourg 1969
  9. ↑ N. Flocke, M. Barysz, J. Karwowski, and GHF Diercksen, Symmetric group approach to relativistic CI. III. Matrix elements for spin-dependent operators . International Journal of Quantum Chemistry 61, 21-34 (1997) doi : 10.1002 / (SICI) 1097-461X (1997) 61: 1 <21 :: AID-QUA3> 3.0.CO; 2-6
  10. ↑ Geerd HF Diercksen, Wolfgang P. Kraemer and Björn O. Roos, SCF-CI studies of correlation effects on hydrogen bonding and ion hydration. The systems: H 2 O, H + .H 2 O, Li + .H 2 O, F - .H 2 O and H 2 O.H 2 O , Theoretica Chimica Acta (Berlin) 36, 249-274 (1975), doi : 10.1007 / BF00549690
  11. ↑ W. von Niessen, LS Cederbaum, W. Domcke, GHF Diercksen, Many ‐ body calculations on molecules with second ‐ row atoms: H 2 S and H 2 CS . The Journal of Chemical Physics 66, 4124-4131 (1977), doi: 10.1063 / 1.433827
  12. ^ W von Niessen, WP Kraemer and GHF Diercksen, SF6: Large scale ab-initio calculations and the assignment of the photoelectron spectrum . Chemical Physics Letters 63, 65-68 (1979), doi: 10.1016 / 0009-2614 (79) 80457-1
  13. ↑ V Kellö, J Noga, GHF Diercksen, and AJ Sadlej, A study of the performance of high-level correlated methods: the energy, dipole moment, and polarizability functions of CO . Chemical Physics Letters 152, 387-392 (1988), doi: 10.1016 / 0009-2614 (88) 80111-8
  14. ↑ GD Billing and GHF Diercksen, Rate constants for rotational exitation of ammonia colliding with rotationally exited hydrogen . Chemical Physics 124, 77-80 (1988), doi: 10.1016 / 0301-0104 (88) 85083-3
  15. ↑ G Ebel, R Krohne, H Meyer, U Buck, R Schinke, T Seelemann, P Andresen, J Schleipen, JJ ter Meulen, and GHF Diercksen, Rotationally inelastic scattering of NH3 with H2: molecular-beam experiments and quantum calculations . The Journal of Chemical Physics 93, 6419-6432 (1990) doi: 10.1063 / 1.458958
  16. ↑ T Sako, J Paldus, A Ichimura and GHF Diercksen, Origin of the first Hund rule and the structure of Fermi holes in two-dimensional He-like atoms and two-electron quantum dots . Journal of Physics B 45, 235001 (2012) doi: 10.1088 / 0953-4075 / 45/23/235001
  17. ↑ GHF Diercksen and GG Hall, Intelligent Software: The OpenMol program . Computers in Physics, 8, 215-222 (1994) doi: 10.1007 / BFb0020340 ; In: Lecture Notes in Computer Science 796, W. Gentzsch and U. Harms (Editors), Springer-Verlag, Berlin, 1994, p 219–222, ISBN 3-540-57980-X
  18. ↑ W Duch, R Adamczak and GHF Diercksen, Neural networks from similarity based perspective (Manuscript), In: New Frontiers in Computational Intelligence and its Applications (Frontiers in Artificial Intelligence & Applications S.), M Mohammadian (Editor), IOS Press, Amsterdam, 2000, pp 93-108, ISBN 1-58603-043-4


personal data
SURNAME Diercksen, Geerd
ALTERNATIVE NAMES Diercksen, Geerd Heinrich Friedrich; Diercksen, Geerd HF; Diercksen, GHF
BRIEF DESCRIPTION German theoretical chemist, pioneer of computational chemistry
DATE OF BIRTH March 25, 1936
PLACE OF BIRTH Hanover