A03

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.