Chemical Accuracy for Complex Oxides

Describing electronic exchange and correlation effects in multivalent oxides with high accuracy is extremely challenging due to the complex interplay between the multi-valency of the transition metal cations, local distortions to the crystal structure and the driving interatomic interactions including, for example, ionic and van der Waals binding.

This project will focus on providing benchmark results obtained using computationally expensive yet accurate quantum chemical wavefunction-based methods that can be used to establish the optimal approach with the best trade-off between accuracy and computational cost. A further goal of this project is to extend the currently accessible system size for coupled cluster methods by developing a multi-level machine learning technique that can predict benchmark quality ground state energies for multicomponent oxides. To achieve these goals and apply them to realistic systems, we will collaborate with all involved research groups.