Note: Theoretical mixing coefficients for hybrid functionals - Archive ouverte HAL
Article Dans Une Revue The Journal of Chemical Physics Année : 2012

Note: Theoretical mixing coefficients for hybrid functionals

Résumé

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.
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Dates et versions

hal-00684570 , version 1 (04-04-2012)

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