A simple approach to hopping matrix elements between nearby molecules
Abstract
The hopping matrix element quantifies the quantum-mechanical coupling between frontier orbitals on a pair of nearby molecules. Convenient and generally applicable methods to determine from DFT calculations are lacking; can be obtained from coupling-induced energy splittings only if the interacting molecules are identical and symmetrically placed. We present a simple approach to determine from DFT results that relies on measuring hybridization, projecting hybridized pair orbitals onto constituent frontier orbitals of the interacting molecules, using spatially discretized wavefunctions (``cube files'') rather than analytical representations. We demonstrate the method by exploring how depends on the identity and relative placement of typical moieties found in semiconducting polymers.
Cite
@article{arxiv.2212.11831,
title = {A simple approach to hopping matrix elements between nearby molecules},
author = {Shane Donaher and Puja Agarwala and Scott T. Milner},
journal= {arXiv preprint arXiv:2212.11831},
year = {2022}
}