Ab initio description of bcc iron with correlation matrix renormalization theory

We applied the ab initio spin-polarized correlation matrix renormalization theory to the ferromagnetic state of the bulk bcc iron. We showed that it was capable of reproducing the equilibrium physical properties and the pressure-volume curve in good comparison with experiments. We then focused on the analysis of its local electronic correlations. By exploiting different local fluctuation-related physical quantities as measures of electronic correlation within target orbits, we elucidated the different roles of t2g and eg states in both spin channels and presented compelling evidence to showcase this distinction in their electronic correlation.