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Relativistic Coupled Cluster theory for excited states at a general excitation rank. Applications to diatomic molecules.

Mickaël Hubert 1
1 GMO - Groupe Méthodes et outils de la chimie quantique (LCPQ)
LCPQ - Laboratoire de Chimie et Physique Quantiques
Abstract : This thesis focuses on methodological developments of the theoretical evaluation of the quantum and relativistic energy of electronically excited states of an atom or a molecule. The wave-function method Coupled Cluster (CC) is currently one of the most accurate methods to calculate these states for many-body systems. The implementation presented is based on the many-body relativistic 4-component Dirac-Coulomb Hamiltonian and a Coupled Cluster wave function at arbitrary excitation rank. The excited states are evaluated using linear response theory by diagonalizing the Coupled Cluster Jacobian matrix. The work focuses on the evaluation of these second-quantized elements using a new commutator-based algorithm, and on its adaptation to a Dirac 4-component relativistic formalism. Finally, I present some applications of the code to challenging diatomic molecules.
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Submitted on : Sunday, July 14, 2013 - 5:33:56 PM
Last modification on : Saturday, February 29, 2020 - 1:19:51 AM
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  • HAL Id : tel-00844310, version 1

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Mickaël Hubert. Relativistic Coupled Cluster theory for excited states at a general excitation rank. Applications to diatomic molecules.. General Physics [physics.gen-ph]. Université Paul Sabatier - Toulouse III, 2013. English. ⟨tel-00844310⟩

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