Sébastien Lebègue (Laboratoire Énergies & Mécanique Théorique et Appliquée (LEMTA – Nancy)

Résumé : In this talk, I will present, through some examples from recent works, how ab initio calculations can provide a better understanding of the physical and chemical properties of different compounds. I will start with our results [1] concerning the electronic structure of systems consisting of different halogen atoms adsorbed on Cu (111) and Cu (110) surfaces: our calculations are compared with ARPES and STS experiments and an excellent agreement between theory and experiment was found. Then results on the screening of zeolites for nuclear applications will be shown, as well as a method to predict the binding energy of molecules in zeolites with improved accuracy [2]. Finally, I will present a methodological development [3,4] that  allows for GW/BSE-level calculations with implicit solvation and show applications to 2D materials and photocatalysis.

References:
[1] “Electronic Structure of Heavy Halogen Atoms Adsorbed on the Cu(111) Surface: A Combined ARPES and First Principles Calculations Study”, Won June Kim, Sarah Xing, Geoffroy Kremer, Muriel Sicot, Bertrand Kierren, Daniel Malterre, Giorgio Contini, Julien Rault, Patrick Le Fèvre, Francois Bertran, Dario Rocca, Yannick Fagot-Revurat, and Sébastien Lebègue,  J. Phys. Chem. C. 123, 26309-26314 (2019)
[2] “Coupled cluster finite temperature simulations of periodic materials via machine learning”, Basile Herzog, Alejandro Gallo, Mauricio Chagas da Silva, Andreas Irmler, Felix Hummel, Michael Badawi, Tomás Bucko, Sébastien Lebègue, Andreas Grüneis, and Dario Rocca, NPJ Computational Materials 10, 68 (2024)
[3] “GW quasiparticle energies and bandgaps of two-dimensional materials immersed in water”,
Se-Jun Kim, Sébastien Lebègue, Stefan Ringe, Hyungjun Kim, J. Phys. Chem. Lett.  13, 7574-7582 (2022)
[4] “Elucidating Solvatochromic Shifts in Two-Dimensional Photocatalysts by Solving the Bethe-Salpeter Equation Coupled with Implicit Solvation Method”,  Sejun Kim, Sébastien Lebègue, Stefan Ringe, Hyungjun Kim, J. Phys. Chem. Lett.  15, 4575-4580 (2024)