Transition metal oxides using quantum Monte Carlo

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.

20 pages, 4 figures, to appear as a topical review in J. Physics: Condensed Matter

References in corpus (14)

• Quantum Monte Carlo method using phase-free random walks with Slater determinants
• Inhomogeneous backflow transformations in quantum Monte Carlo calculations
• The Finite Size Error in Many-body Simulations with long-Ranged Interactions
• Geminal wavefunctions with Jastrow correlation: a first application to atoms
• Energy and variance optimization of many body wave functions
• Pfaffian pairing wave functions in electronic structure quantum Monte Carlo
• Zero-Variance Zero-Bias Principle for Observables in quantum Monte Carlo: Application to Forces
• Correlated sampling in quantum Monte Carlo: a route to forces
• Diffusion Monte Carlo with lattice regularization
• Finite size errors in quantum many-body simulations of extended systems
• Energetics and Dipole Moment of Transition Metal Monoxides by Quantum Monte Carlo
• Accurate, efficient and simple forces with Quantum Monte Carlo methods
• Quantum Monte Carlo study of the Ne atom and the Ne+ ion
• Auxiliary-field quantum Monte Carlo study of TiO and MnO molecules

Cited by in corpus (11)

• Applications of quantum Monte Carlo methods in condensed systems
• Assessment of density functional theory for iron(II) molecules across the spin-crossover transition
• The effect of electron correlation on the electronic structure and spin-lattice coupling of the high-T${}_c$ cuprates: quantum Monte Carlo calculations
• Quantum Monte Carlo calculations in solids with downfolded Hamiltonians
• Computational and experimental investigation of unreported transition metal selenides and sulphides
• Diffusion quantum Monte Carlo calculations of SrFeO${}_3$ and LaFeO${}_3$
• Molecular hydrogen adsorbed on benzene: insights from a quantum Monte Carlo study
• Cohesion and excitations of diamond-structure silicon by quantum Monte Carlo: Benchmarks and control of systematic biases
• Towards Quantum Monte Carlo Forces on Heavier Ions: Scaling Properties
• The ground state of a spin-crossover molecule calculated by diffusion Monte Carlo
• Lattice dynamical properties of antiferromagnetic oxides calculated using self-consistent extended Hubbard functional method