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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 46: Poster II

CPP 46.52: Poster

Donnerstag, 12. März 2026, 09:30–11:30, P5

A DFTB Pseudoatom-Based Fragmentation Strategy — •Kevin Mächtel — Karlsruher Institut für Technologie, Institut für Physikalische Chemie, Karlsruhe, Germany

Theoretical investigations of charge transport mechanisms in large molecular systems often rely on efficient fragmentation strategies, to reduce computational costs. In conventional approaches, link atom fragmentation has been used for this purpose, but pseudoatom approaches offer a more versatile alternative. They enable more efficient molecular fragmentation, simplifying the overall fragmentation process. In this study, we develop a novel density functional tight-binding pseudoatom fragmentation scheme for complex molecular systems. We tested our approach on 9,10-di(quinolin-6-yl)phenanthrene and demonstrated strong agreement with the established link atom method.

Keywords: QM/MM; Fragmentation; DFTB; Molecular Dynamics; Non-Adiabatic Molecular Dynamics