Transition metal oxides using quantum Monte Carlo

TL;DR

This paper demonstrates the application of quantum Monte Carlo methods to accurately model transition metal-oxygen bonds, highlighting the importance of electronic correlation in these complex materials.

Contribution

It introduces quantum Monte Carlo as a precise computational approach for TM-O bonds, surpassing traditional density functional theory in capturing correlation effects.

Findings

Hybridization of d-p bonds depends on electronic correlation.

Quantum Monte Carlo improves accuracy over DFT.

Correlation effects are crucial for TM-O properties.

Abstract

The transition metal-oxygen bond appears prominently throughout chemistry and solid-state physics. Many materials, from biomolecules to ferroelectrics to the components of supernova remnants contain this bond in some form. Many of these materials' properties strongly depend on fine details of the TM-O bond and intricate correlation effects, which make accurate calculations of their properties very challenging. We present quantum Monte Carlo, an explicitly correlated class of methods, to improve the accuracy of electronic structure calculations over more traditional methods like density functional theory. We find that unlike s-p type bonding, the amount of hybridization of the d-p bond in TM-O materials is strongly dependant on electronic correlation.