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Theoretical methodology

Tools of molecular and solid state quantum mechanics are developed / improved for modelling and understanding the structure and dynamics of molecular systems, isolated or in contact with an environment. Examples, some of which have already been described are (numbering refers to publication list):

  • Stationary electronic structure theory: 
    1) Self-consistent treatment of long-range Coulomb interactions in solids [6].
    2) Implementation of scalar-relativistic effective core potentials in periodic Hartree-Fock schemes [1,2].
  • Time-dependent electronic structure theory:
    1) Multi-Configurational Time-Dependent Hartree-Fock (MCTDHF) method [66,86].
    2) Time-Dependent Configuration Interaction (TD-CI) method [69,87,97,98,99].
  • System-bath nuclear dynamics:
    1) See “system-bath dynamics” of above; in addition:
    2) Methods / concepts of calculating energy relaxation of excited atoms or molecules in an environment[34,48,52,53,72,77,78,81,83,88,96,100].
  • Optimal and local control theories [85,92,94,98].
  • Time-dependent approaches to excited state spectroscopy [128,137].