Density functional perturbation theory for modeling of weak interactions and spectroscopy in the condensed phase

Abstract : This thesis deals with the development and application of computational methods for the efficient and accurate calculation of spectroscopic parameters and non-covalent inter-molecular interactions in condensed-phase systems from quantum chemical methods. Specifically, electronic current densities and polarizability effects are computed using density functional perturbation theory. The nuclear velocity perturbation theory is rigorously derived from the exact factorization of the electron-nuclear wave function. Its implementation within a large-scale electronic structure program package is reported and the calculation of dynamical vibrational circular dichroism in the condensed phase is demonstrated. A position-dependent mass of nuclei in molecules is derived, addressing the fundamental questions as to how masses move in a molecule. First steps towards a density-based modeling of inter-molecular interactions using a compact representation of the electronic susceptibility are devised.
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Arne Scherrer. Density functional perturbation theory for modeling of weak interactions and spectroscopy in the condensed phase. Theoretical and/or physical chemistry. Université Pierre et Marie Curie - Paris VI, 2016. English. ⟨NNT : 2016PA066716⟩. ⟨tel-01617081⟩

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