Geminal-Based Strategies for Modeling Large Building Blocks of Organic Electronic Materials.

ABSTRACT: We elaborate on unconventional electronic structure methods based on geminals and their potential to advance the rapidly developing field of organic photovoltaics (OPVs). 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 (DSSCs)

SUBMITTER: Tecmer P 

PROVIDER: S-EPMC10641881 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature