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MM: Fachverband Metall- und Materialphysik
MM 17: Data-driven Materials Science: Big Data and Workflows II
MM 17.5: Vortrag
Dienstag, 10. März 2026, 15:00–15:15, SCH/A251
Leveraging Koopmans band structure for exciton characterization in materials — •Miki Bonacci1, Nicola Colonna1, Edward Linscott1, and Nicola Marzari1,2 — 1PSI Center for Scientific Computing, Theory and Data, 5232 Villigen PSI, Switzerland — 2Theory and Simulation of Materials (THEOS), Ecole Polytechnique Federale de Lausanne, CH-1015 Lausanne, Switzerland
Exciton characterization is crucial for several materials applications, ranging from energy transport and storage technologies to photocatalysis, plasmonic, sensing. The ab initio state-of-the-art approach is many-body perturbation theory (MBPT), in particular the Bethe-Salpeter equation (BSE) [1]. This is usually built on top of computationally demanding G0W0 quasiparticle (QP) band structures (BSE@G0W0 approach). In this work, we demonstrate how it is possible to construct the BSE Hamiltonian starting from Koopmans functionals [2] eigenvalues as the main ingredient for the BSE Hamiltonian (BSE@KI), obtaining optical spectra with comparable accuracy with respect to the BSE@G0W0, at reduced computational cost. Automated workflows to compute BSE@KI are provided within the AiiDA workflow engine [3].
[1] Onida et al., Rev. Mod. Phys., 74(2), 601-659 (2002)
[2] Dabo et al., Phys. Rev. B, 82, 115121 (2010)
[3] Huber et al., Sci. Data, 7(1):300 (2020)
Keywords: Electronic structure; Excitons; Bethe Salpeter Equation; AiiDA; Koopmans functionals