Speaker
Description
An accurate description of adsorption on metal surfaces requires to take into account the image charge which is generated within the metal surface [1]. State-of-the-art semilocal and hybrid exchange-correlation functionals are incapable to capture the substrate polarization, thus emphasizing the necessity of dynamical screening as incorporated in GW and Bethe-Salpeter ansätze. Based on our recent work on time-dependent density functional theory ansätze within the Sternheimer formulation [2,3], Sternheimer Bethe-Salpeter ansätze will be presented implying exact or semi-empirical electron repulsion operators. Relying on the mixed Gaussian and plane wave framework of the quantum-mechanical program package CP2K [4] as well as on thereon based GW implementations [5,6] enables favorable scaling with system size, paving the way towards applications on solids, surfaces and condensed-phase systems.
[1] J. M. Garcia-Lastra, C. Rostgaard, A. Rubio, K. S. Thygesen, Phys. Rev. B 80, 245427 (2009).
[2] A. Hehn, B. Sertcan, F. Belleflamme, S. K. Chulkov, M. B. Watkins, J. Hutter, J. Chem. Theory Comput. 12, 4186 (2022).
[3] B. Sertcan Gökmen, J. Hutter, A. Hehn, J. Chem. Theory Comput. 20, 8494 (2024).
[4] M. Iannuzzi et. al., J. Phys. Chem. 130, 1237 (2026).
[5] J. Wilhelm, D. Golze, L. Talirz, J. Hutter, C. A. Pignedoli, J. Phys. Chem. Lett. 9, 306312 (2018).
[6] R. Pasquier, M. Camarasa-Gomez, A. Hehn, D. Hernangomez-Perez, J. Wilhelm, Phys. Rev. B 112, 205130 (2025).