Modeling Strong Electron Correlation with AC-ERPA

In order to understand how chemical bonds fracture and form, and to predict how electrons rearrange in photoactive materials, one must describe the electron structure of the substances. This requires evaluating a quantum-mechanical model for the system. Unfortunately, accurate quantum-mechanical models require enormous computational resources, and can only be applied for tiny systems. For systems of chemical importance and technological relevance, “single-reference” quantum-mechanical models are used, but these standard methods are often unreliable, and frequently fail catastrophically for important classes of systems, including molecules containing unpaired or weakly-paired electrons and materials containing delocalized electron pairs or strongly localized unpaired electrons. Solving this problem requires extending single-reference methods: the host group (Katarzyna Pernal) has pioneered extensions of the random phase approximation and the adiabatic connection beyond their normal domain (single-reference Kohn-Sham density functional theory). The aim of this visit is to generalize the host group’s techniques to treat strong electron-pairing phenomena (e.g., for describing high-temperature superconductors and chemical catalysis).

Faculty Supervisor:

Paul Ayers

Student:

Partner:

Lodz University of Technology

Discipline:

Physics

Sector:

Quantum Science; Other

University:

McMaster University

Program: