Variational Quantum Monte Carlo Approach to the Electronic Structure of NiO

Abstract

The electronic structure of NiO solid with the fcc type-II antiferromagnetic structure has been studied using a variational quantum Monte Carlo approach. The Jastrow-Slater many-body wave function has been used for valence electrons, and the pseudopotentials have been evaluated with the aid of a local approximation. The calculated results for the binding energy and the structural properties are in good agreement with experiment. Reasonable evaluations have also been made for the charge and spin density distributions and the electron-electron radial distribution functions. Although the results for the one-particle energy distribution and the charge-transfer excitation energy gap are encouraging, further increase in Monte Carlo steps and improvements in computational methods would be required for the detailed comparison with experiments and the most dependable density-functional band calculations.