Influence of Electron Correlation Effects on Bulk MgO Energetic Properties (original) (raw)

The study explores the impact of electron correlation effects on the energetic properties of bulk magnesium oxide (MgO). It highlights the inadequacies of traditional Hartree-Fock theory (HFT) in accurately predicting properties due to neglecting electron correlations, and discusses various computational methods, including Density Functional Theory (DFT), that can address these shortcomings. The findings indicate significant effects of electron correlation on MgO's band structure and cohesion energy, underscoring the necessity of employing more sophisticated methods in material science research.