A Filon-like integration strategy for calculating exact exchange in periodic boundary conditions: a plane-wave DFT implementation

Journal of Materials Science: Materials Theory

Table 2 Calculated electron-transfer parameters for nearest-neighbor hopping between two cis-Fe octahedra

	cis-Fe/cis-Fe	cis-Fe/cis-Fe
	(filtered periodic)	(Cluster Model (Rosso and Ilton 2003))
ΔE_rxn	-0.053 eV	0.000 eV
R	3.11	3.21 Å
	(product state 3.12 Å)
λ/4	0.435 eV	0.503 eV
\(\Delta E_{diabatic}^{\dagger }\)	0.438 eV	0.480 eV
\(\Delta E_{adiabatic}^{\dagger }\)	0.337 eV	0.416 eV
V_AB	0.102 eV	0.064 eV
P_A→B	0.999	0.934
κ_elc	1.000	0.966

R is the distance between the iron atom with a localized electron and its neighbor.
λ/4 is the Marcus estimation of the diabatic activation energy.
\(\Delta E_{diabatic}^{\dagger }\) is diabatic activation energy.
\(\Delta E_{adiabatic}^{*}\) is the adiabatic activation energy.
V_AB is the electronic coupling.
P_A→B is the adiabaticity computed using \(\hbar \nu _{0}\) = 0.012 eV.
κ_elc is the steady-state transmission factor.