Toward Accurate Bond Breaking: Revising Natural Orbital Functionals in RDMFT

This project aims to improve computational methods in quantum chemistry by developing better ways to calculate molecular properties. The research focuses on enhancing existing mathematical tools (called functionals) to make them more accurate, especially for molecular fragmentation processes. The project will create user-friendly software that will be freely available to scientists worldwide. For the participating institutions, this collaboration will strengthen their research capabilities: The University of the Basque Country (UPV/EHU) will expand its expertise in quantum chemistry methods, while McMaster University will benefit from new international partnerships and improved computational tools. This partnership sets the foundation for future joint research projects between these institutions.

Faculty Supervisor:

Paul Ayers

Student:

Partner:

University of the Basque Country

Discipline:

Physics

Sector:

Quantum Science

University:

McMaster University

Program: