Frequency-Dependent Quadratic Response Properties and Two-photon Absorption from Relativistic Equation-of-Motion Coupled Cluster Theory

Autor: Yuan, Xiang, Halbert, Loic, Visscher, Lucas, Gomes, Andre Severo Pereira

Publikováno v: J. Chem. Theory Comput. 2023, 19, 24, 9248

We present the implementation of quadratic response theory based upon the relativistic equation-of-motion coupled cluster method. We showcase our implementation, whose generality allows us to consider both time-dependent and time-independent electric

Externí odkaz: http://arxiv.org/abs/2309.07295

The performance of approximate equation of motion coupled cluster for valence and core states of heavy element systems

Autor: Halbert, Loïc, Gomes, Andre Severo Pereira

Publikováno v: Mol. Phys., e2246592, 2023

The equation of motion coupled cluster singles and doubles model (EOM-CCSD) is an accurate, black-box correlated electronic structure approach to investigate electronically excited states and electron attachment or detachment processes. It has also s

Externí odkaz: http://arxiv.org/abs/2307.01342

Relativistic EOM-CCSD for core-excited and core-ionized state energies based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian

Autor: Halbert, Loïc, Vidal, Marta Lopez, Shee, Avijit, Coriani, Sonia, Gomes, André Severo Pereira

Publikováno v: J. Chem. Theory Comput. 2021, 17, 6, 3583-3598

We report an implementation of the core-valence separation approach to the 4-component relativistic Hamiltonian based equation-of-motion coupled-cluster with singles and doubles theory (CVS-EOM-CCSD), for the calculation of relativistic core-ionizati

Externí odkaz: http://arxiv.org/abs/2011.08549

Investigating solvent effects on the magnetic properties of molybdate ions (MoO$_{4}^{2-}$) with relativistic embedding

Autor: Halbert, Loïc, Olejniczak, Małgorzata, Vallet, Valérie, Gomes, André Severo Pereira

Publikováno v: International Journal of Quantum Chemistry, e26207 (2020)

We investigate the ability of mechanical and electronic density functional theory (DFT)-based embedding approaches to describe the solvent effects on nuclear magnetic resonance (NMR) shielding constants of the $^{95}$Mo nucleus in the molybdate ion i

Externí odkaz: http://arxiv.org/abs/1912.06192

Relativistic correlated electronic structure and the calculation of accurate ground-state, core and valence properties of heavy element species

Autor: Halbert, Loïc, Yuan, Xiang, Réal, Florent, Vallet, Valérie, Severo Pereira Gomes, André

Publikováno v: ATAS-AnXAS
ATAS-AnXAS, Oct 2022, Grenoble, France
REHE – 2020/2022 13th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics
REHE – 2020/2022 13th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Sep 2022, Assisi, Italy

International audience; Accurate electronic structure calculations have become an indispensable tool to understand the molecular properties of heavy and superheavy elements. Such approaches help make sense of the underlying complex physical processes

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::4c8f4bb2d72a0a2105f77ec26b7d0490
https://hal.science/hal-03817321