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Implementation of relativistic coupled cluster theory for massively parallel GPU-accelerated computing architectures
Journal of Chemical Theory and Computation, American Chemical Society, 09-08-2021, 17, 5509--5529Compte-rendu et recension critique d'ouvragetexte intégral -
Frozen-Density Embedding for including environmental effects in the Dirac-Kohn-Sham theory: an implementation based on density fitting and prototyping techniques
Journal of Chemical Theory and Computation, American Chemical Society, 11-10-2022, 18; 10, 5992–6009Compte-rendu et recension critique d'ouvragetexte intégral -
Relativistic EOM-CCSD for core-excited and core-ionized state energies based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian
Journal of Chemical Theory and Computation, American Chemical Society, 04-05-2021, 17; 6, 3583-3598Compte-rendu et recension critique d'ouvragetexte intégral -
Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-accelerated Computer Architectures
Journal of Chemical Theory and Computation, American Chemical Society, 23-01-2024, 20; 2, 677–694Compte-rendu et recension critique d'ouvragetexte intégral -
Frequency-Dependent Quadratic Response Properties and Two-photon Absorption from Relativistic Equation-of-Motion Coupled Cluster Theory
Journal of Chemical Theory and Computation, American Chemical Society, 26-12-2023, 19; 24, 9248-9259Compte-rendu et recension critique d'ouvragetexte intégral -
Environmental effects with Frozen Density Embedding in Real-Time Time-Dependent Density Functional Theory using localized basis functions
Journal of Chemical Theory and Computation, American Chemical Society, 08-09-2020, 16; 9, 5695-5711Compte-rendu et recension critique d'ouvragetexte intégral