Linear Scaling Wannier Optics

Optical properties of semiconductors are usually affected by excitonic effects, which can be described in the Bethe-Salpeter framework. We are developing tools such as described in our publication to reduce the computational effort for this framework. Our Wannier Optics code can be downloaded from github.

2D-molecular-packing

This repository provides a computational tool for predicting 2D molecular packing of flexible organic molecules in crystalline thin films or on surfaces. The method utilizes an efficient grid search approach to explore molecular arrangements, enabling accurate predictions of 2D packing motifs while significantly reducing computational costs. The publication can be found here and the code can be downloaded from github .