Efficient Computational Strategies for Calculating Orbital Energies Using pCCD-Based Methods

This project focuses on advancing computational methods for predicting ionization potentials (IPs) and electron affinities (EAs) of organic molecules, with a specific application to organic solar cells (OSCs). By leveraging Koopmans theorem within the orbital-optimized pair-coupled cluster doubles (oo-pCCD) framework, the project aims to efficiently compute these key electronic properties without costly gradient calculations. A benchmark dataset will be generated for organic acceptor molecules, widely used as donors in OSCs, to validate the method against experimental and high-level computational data. The results, including insights into energy level alignment and charge transfer properties critical for photovoltaic performance, will be integrated into the open-source PyBEST software and published on UNBs DataVerse repository to support the development of high-efficiency OSC materials.

Faculty Supervisor:

Stijn De Baerdemacker

Student:

Partner:

Nicolaus Copernicus University in Torun

Discipline:

Physics

Sector:

Quantum Science; Nanotechnology; Artificial Intelligence

University:

University of New Brunswick

Program: