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Wim Klopper

Klopper

Born April 18, 1961 in Opperdoes, The Netherlands.

Professor of Theoretical Chemistry, Karlsruhe Institute of Technology, Germany.

Email:klopper@kit.edu
Web: external link

Hans-G.A.-Hellmann Prize of the Arbeitsgemeinschaft Theoretische Chemie (1999); Medal of the International Academy of Quantum Molecular Science (1999); Member, Institute of Nanotechnology, KIT (since 2003); Member, DFG Review Board 303-02 (2008-2016); Member, Peer Review Board of John von Neumann Institute for Computing, Forschungszentrum Jülich (since 2008); Member, Fachforum Chemie (303-02) of the Deutsche Forschungsgemeinschaft (since 2008); Member, International Academy of Quantum Molecular Science (2011); Vice Dean, Faculty of Chemistry and Biosciences, KIT (2013-2015); Dean, Faculty of Chemistry and Biosciences, KIT (2015-2017); Member, Norwegian Academy of Science and Letters (2017).

Author of:

About 300 scientific articles in journals of chemistry and physics.

Important Contributions:

  • Development of explicitly correlated R12 and F12 methods in the frameworks of coupled-cluster theory as well as many-body perturbation theory. Key developments have been the efficient computation of the necessary two-electron integrals, the orbital invariant formulation of the theory, the introduction of auxiliary basis sets for the resolution-of-the-identity approximation in R12/F12 theory, and the development of the CCSD(F12) coupled-cluster model.
  • Development of basis set extrapolation techniques for the accurate calculation of electron correlation energies as well as electron correlation contributions to molecular properties, including the individual extrapolation of singlet and triplet pair energies.
  • Benchmarking of binding energies, reaction energies, barrier heights, and atomization energies, as well as benchmarking of equilibrium structures (e.g., the H2O dimer) and potential energy hypersurfaces (e.g., the HF dimer) using R12/F12 methods. Weakly interacting systems (hydrogen bonding, van der Waals interactions) have been of particular interest.
  • Development and implementation of perturbative methods for relativistic effects (i.e., direct perturbation theory) and of quasirelativistic two-component theories in the framework of explicitly correlated second-order perturbation theory.