Novel Reduced Density Matrix Functional Theory Methods Informed by Non-commutative Optimal Transport

• Applicant: Dr. Jannis Erhard
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: since 2025
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 571143344

This project aims to improve how we calculate the properties of atoms and molecules by advancing a method called reduced density matrix functional theory (RDMFT). Unlike current approaches that either oversimplify the behavior of electrons or are too computationally expensive, this project will build a new framework that combines the strengths of both. First, we will develop a general tool that allows us to calculate the energy of a system directly from its electron density matrix - a key ingredient in quantum chemistry. Next, we’ll design a simplified reference system, similar to what’s done in density functional theory (DFT), that makes calculations more practical while still being accurate. We’ll then connect this simplified system to the real physical system using a smooth mathematical path, known as an adiabatic connection. This will help us understand both ground-state and excited-state behavior of molecules and allow us to build new, more accurate computational methods. These developments could ultimately make it easier and more reliable to predict the properties of complex chemical systems, including those that are currently very difficult to model.

• DFG Programme: WBP Fellowship
• International Connection: Canada
• Host: Professor Dr. Paul W. Ayers