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Introduction d'orbitales corrélées dans les approches Monte-Carlo quantiques

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Figure

Tab. 2.1 – Calculs de Manten et Luchöw, Ref.113 : Energies totales calcu- calcu-lées avec la méthode Fixed-Node DMC
Tab. 2.2 – Calculs de Manten et Luchöw, Ref.113 : Contribution électro- électro-nique, ∆H e , aux réactions d’enthalpies (en kJ mol −1 )
Tab. 6.1 – Variational Monte Carlo (VMC) and Fixed-Node Diffusion Monte Carlo (FN-DMC) total ground-state energies for the 3 P oxygen atom using
Tab. 6.2 – Optimized parameters of the global Jastrow term for the 3 P oxygen atom. The corresponding variational energy is -75.025(1).
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