Geminal-based strategies for modeling large building blocks of organic electronic materials

TL;DR

This paper explores geminal-based electronic structure methods for modeling large organic electronic materials, demonstrating their computational efficiency and potential to enhance organic photovoltaic and dye-sensitized solar cell research.

Contribution

It introduces the application of geminal-based methods to organic electronic materials, highlighting their advantages and integration with quantum techniques for better understanding.

Findings

Efficient computation of orbital energies and spectra

Successful modeling of OPV building blocks and dyes

Potential for improved design of organic electronic devices

Abstract

We elaborate on unconventional electronic structure methods based on geminals and their potential to advance the rapidly developing field of organic photovoltaics (OPV). Specifically, we focus on the computational advantages of geminal-based methods over standard approaches and identify the critical aspects of OPV development. Examples are reliable and efficient computations of orbital energies, electronic spectra, and van-der-Waals interactions. Geminal-based models can also be combined with quantum embedding techniques and a quantum information analysis of orbital interactions to gain a fundamental understanding of the electronic structures and properties of realistic OPV building blocks. Furthermore, other organic components present in, for instance, dye-sensitized solar cells (DSSC) represent another promising scope of application. Finally, we provide numerical examples predicting the properties of a small building block of OPV components and two carbazole-based dyes proposed as possible DSSC sensitizers.