Marcel Nooijen


Born June 2, 1963 in Veghel, The Netherlands

Professor of Chemistry, University of Waterloo, Canada
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Medal of the International Academy of Quantum Molecular Science (2003), Member International Academy of Quantum Molecular Science (2016)

Author of:

About 100 scientific articles in journals of chemistry and physics.

Important Contributions:

  • Coupled Cluster Green�fs Function (PhD): A recursive diagrammatic approach to the single particle Green�fs function without use of the intermediary self-energy or Dyson equation. The approach provides an alternative take on equation of motion coupled cluster methods for ionization potentials and electron affinities, and Feynman-Dyson amplitudes.
  • Similarity Transformed Equation of Motion Coupled Cluster (STEOM-CC) approach to excited states, as well as doubly ionized and doubly attached states. The approach uses a sequence of two many-body similarity transformations (normal ordered exponentials) to approximately decouple primary states of interest from the rest of the Hilbert space.
  • Construction of diabatic vibronic models, using EOMCC, and their application to simulations of molecular spectroscopy.
  • Development with Dominika Zgid of spin-adapted DMRG-SCF approach.
  • Multireference Equation of Motion Coupled Cluster (MR-EOMCC). Using a sequence of Many-Body similarity transformations and the use of Kutzelnigg-Mukherjee normal ordering for a multiconfiuational reference defines a transformed Hamiltonian. Hundreds of excited states can be obtained from subsequent diagonalization over a compact CAS+1h+1p space. The method is implemented in both the ACESII and ORCA packages using automated computer code generation.
  • Introduction of generalized extensivity, a conjecture regarding exactness of parameterization using two-body cluster operator, elimination of Coulombic singularities using similarity tranformations, work on generalized Wick�fs theorems for multiconfigurational reference.