Berlin 2024 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 10: Focus Session: Frontiers of Electronic-Structure Theory – Advances in Time-Dependent and Nonequilibrium Ab Initio Methods II

O 10.7: Vortrag

Montag, 18. März 2024, 16:30–16:45, HE 101

Linear scaling approach for optical excitations using maximally localized Wannier functions — •Konrad Merkel and Frank Ortmann — TUM School of Natural Sciences, Technische Universität München

We present a theoretical method for calculating optical absorption spectra based on maximally localized Wannier functions, which is suitable for large periodic systems. For this purpose, we calculate the exciton Hamiltonian, which determines the Bethe-Salpeter equation for the macroscopic polarization function and optical absorption characteristics. The Wannier functions are specific to each material and provide a minimal and therefore computationally convenient basis. Furthermore, their strong localization greatly improves the computational performance in two ways: first, the resulting Hamiltonian becomes very sparse and, second, the electron-hole interaction terms can be evaluated efficiently in real space, where large electron-hole distances are handled by a multipole expansion. For the calculation of optical spectra we employ the sparse exciton Hamiltonian in a time-domain approach, which scales linearly with system size. Further information can be found in J. Phys. Mater. 7 015001 (2024)

Keywords: Bethe-Salpether equation; Wannier functions; Coulomb integrals; dielectric function; exciton