Variational Quantum Monte Carlo Approach to the Electronic Structure of NiO

Abstract

The electronic structure of NiO solid with the fcc type-IIantiferromagnetic structure has been studied using a variationalquantum Monte Carlo approach. The Jastrow-Slater many-body wavefunction has been used for valence electrons, and the pseudopotentialshave been evaluated with the aid of a local approximation. Thecalculated results for the binding energy and the structuralproperties are in good agreement with experiment. Reasonableevaluations have also been made for the charge and spin densitydistributions and the electron-electron radial distributionfunctions. Although the results for the one-particle energydistribution and the charge-transfer excitation energy gap areencouraging, further increase in Monte Carlo steps and improvements incomputational methods would be required for the detailed comparisonwith experiments and the most dependable density-functional bandcalculations.