Séminaire LCPMR | André Severo Pereira Gomes "Ground-state, core and valence properties..."

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 probed by experiments, or in the case such experiments are unfeasible due to the heavy elements’ radiotoxicity. In this presentation I will outline our contributions to developments of coupled cluster approaches based on four-component Hamiltonians for ground-state properties as well as for valence and core excitation and ionization spectra and their application to investigating actinides and super heavy elements [1-7]. Furthermore, I will outline how these can be combined with more approximate approaches through embedding theories [8, 9], to enable the investigation of species in complex environments such as in solution.
[1] J Pototschnig et al., JCTC (2021) 17, 5509 10.1021/acs.jctc.1c00260
[2] A Shee, T Saue, L Visscher, ASP Gomes, JCP (2018) 149, 174113 10.1063/1.5053846
[3] L. Halbert et al., JCTC (2021) 17, 3583 10.1021/acs.jctc.0c01203
[4] L. Halbert, ASP Gomes, Mol. Phys. (2023) e2246592 10.1080/00268976.2023.2246592
[5] X Yuan et al., arXiv:2307.14296, 2023
[6] X Yuan et al., arXiv:2309.07295, 2023
[7] S Kervazo et al., IC (2019) 58, 14507 10.1021/acs.inorgchem.9b02096
[8] Y. Bouchafra et al., PRL (2018) 121, 266001 10.1103/PhysRevLett.121.266001
[9] RA Opoku et al, PCCP (2022) 24, 14390 10.1039/d1cp05836c