Hybrid exchange functionals

H H One-parameter hybrid exchange functional combining 50% LSDA with 50% HF exchange. Becke, A. D. 1993b. 7. Chem. Phys., 98, 1372. 

Scheme 7.1 Isodesmic equation for the conversion of methane and propane into ethane (the abbreviation for the theoretical method, B3LYP/6-31 G(d), indicates the use of Becke s three-parameter hybrid exchange functional with the Lee-Yang-Parr correlation functional and a double-f Pople-type split valence basis set with one set of d-type polarization functions).

B3LYP Becke s three-parameter hybrid exchange functional with the Lee-Yang-Parr correlation functional... 

We shall now examine the performance of hybrid exchange functionals in describing the electronic, structural and magnetic properties of two rock-salt-structured transition metal monoxides, namely MnO and NiO. At variance with the work described in the previous sections, modification of the hybrid functionals within a selected F-XC series has been accomplished here by smaller steps of the mixing coefficient a (of 10%, or sometimes even 5%) even small modifications in the Hamiltonian can cause a change of the ground electronic state, which has dramatic effects on the calculated properties. We need therefore to characterise the boundaries in the behaviour... 

In this chapter we have extensively presented the properties of hybrid exchange functionals in describing crystalline solids, with a particular emphasis on transition metal compounds. This work extends greatly the applications of hybrid functionals to crystalline solids available in the literature, in that a systematic investigation of the whole hybridisation range has been performed consistently for a set of compounds. 

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