Uncertainty Quantification in Computational Chemistry (A03)

• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation ; Mathematics
• Term: since 2024
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 511713970

This project aims to develop fast methods to quantify the uncertainty in properties of liquids predicted by computational chemistry methods like Molecular Dynamics (MD) simulations, ab initio MD (AIMD) simulations, and Quantum Cluster Equilibrium (QCE) calculations. The focus is on liquids, such as water, alcohols, and ionic liquids. The goal is to improve computational efficiency by using proven and newly developed multi-fidelity approaches to handle random errors in input quantities. By quantifying the resulting uncertainties, the project seeks to gain a better understanding and develop new computational methods in computational chemistry. These methods can have broader applications and be beneficial to other projects of the CRC.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1639: NuMeriQS: Numerical Methods for Dynamics and Structure Formation in Quantum Systems
• Applicant Institution: Rheinische Friedrich-Wilhelms-Universität Bonn
• Project Heads: Professor Dr. Jürgen Dölz; Professorin Dr. Barbara Kirchner