Note: Theoretical mixing coefficients for hybrid functionals

P. Cortona (1)

1 SPMS - Laboratoire Structures, Propriétés et Modélisation des solides

The theoretical foundations of the double hybrid exchange-correlation functionals have been recently analyzed by Sharkas et al.,1 and, successively, by Brémond and Adamo2 and by Toulouse et al.3 This analysis partially resulted in the introduction of a new class of double hybrids depending on just one parameter, the value of which was assumed to be 0.5 by Brémond and Adamo.2 In this note, I will suggest that other values can be chosen and that all these choices can be justified using the same theoretical arguments. These values are also "theoretical" mixing coefficients for single-hybrids, i.e., functional where only the exchange is hybridized.

Domaines: Science des matériaux [cond-mat.mtrl-sci]

P. Cortona. Note: Theoretical mixing coefficients for hybrid functionals. Journal of Chemical Physics, 2012, 136, pp.086101. ⟨10.1063/1.3690462⟩. ⟨hal-00684570⟩