Energetics and Dipole Moment of Transition Metal Monoxides by Quantum Monte Carlo

TL;DR

This paper presents highly accurate quantum Monte Carlo calculations of transition metal monoxide molecules, focusing on their energetics and dipole moments, which are crucial for understanding their role in various materials.

Contribution

The study introduces advanced quantum Monte Carlo methods to accurately compute properties of TM monoxides, improving upon previous theoretical approaches.

Findings

Accurate energetics of TM monoxides obtained.

Precise dipole moments calculated.

Enhanced understanding of TM-O bond properties.

Abstract

The transition metal-oxygen bond appears very 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 depend strongly on fine details of the TM-O bond, which makes accurate calculations of their properties very challenging. Here we report on highly accurate first principles calculations of the properties of TM monoxide molecules within fixed-node Diffusion Monte Carlo and Reptation Monte Carlo.