Spin state transition in active center of hemoglobin molecule: DFT + DMFT study
D. Novoselov+*, Dm. M. Korotin+, V. I. Anisimov+*
+Institute of Metal Physics, 620990 Yekaterinburg, Russia
*Ural Federal University, 620002 Yekaterinburg, Russia
An ab initio study of electronic and spin configurations of the iron
ion in the active center of the human hemoglobin molecule is presented.
With a combination of the Density Functional Theory (DFT) method and the
Dynamical Mean Field Theory (DMFT) approach the spin state transition
description in the iron ion during the oxidation process is significantly
improved in comparison with previous attempts.
It was found that the origin of the iron ion local moment behavior both for
the high-spin and for the low-spin states in the hemoglobin molecule is
caused by the presence of a mixture of several atomic states with comparable