SKM 2023 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

CPP: Fachverband Chemische Physik und Polymerphysik

CPP 54: 2D Materials VIII

CPP 54.2: Vortrag

Donnerstag, 30. März 2023, 16:45–17:00, MER 02

How to calculate electron-hole interaction efficiently in large covalent organic frameworks? — •Konrad Merkel and Frank Ortmann — TU München, School of Natural Sciences

Solving the Bethe-Salpether equation for crystalline materials with many atoms per unit cell, such as covalent organic frameworks, is computationally very expensive and often not feasible. Established tools are usually not suitable for this class of materials because they have enormous memory requirements due to their large basis sets. An elegant solution is to use material-specific, tailored basis sets that allow a complete description with only a handful of basis functions and therefore require only a fraction of the computational resources. In our talk, we present a technique using Wannier functions as a suitable basis and computing Coulomb matrix elements in this basis. The fully parameterized exciton Hamiltonian is then solved using a linear scaling approach that allows efficient computation of spectral quantities such as the exciton DOS for materials with hundreds of atoms per unit cell.