Global hybrid exchange functionals

Recently, Heyd et al. [262] used the screening of 1/m to adapt global hybrid functionals to calculations of periodic systems with small band gaps. Such an adaptation is necessary because direct evaluation of exact exchange in periodic systems with metallic character is prohibitively expensive, rendering conventional hybrids utterly impractical for many solids. Heyd et al. start with rewriting the one-parameter global hybrid functional of Eq. (187) as... 

An independent line of thought also revives our interest in energy densities. The standard global hybrid functionals [2] mix a large constant fraction of a semilocal (LDA, GGA, or meta-GGA) exchange energy with a complementary... 

For these complexes, we examined the following exchange-correlation (XC) functionals (i) GGA functional, BLYP [38, 39] (ii) four global hybrid functionals,... 

Meta-GGA functionals incorporate the Laplacian of the electron density and generally depend on the electron kinetic energy density. These features allow a systematic improvement of results for many quantum chemical calculations. We have used the exchange functional BR89 (Becke-Roussel 1989 represented in analytic form) [87,90] and the correlation functional B94 (Becke 1994) [90, 91]. Minnesota functionals tested are M05 [92], M05-2X [93], M06-L [94], M06-HF [95], M06 [96], M06-2X [96], and Ml 1 [97]. Another global hybrid studied is BMK [98]. A hybrid extension of the nonempirical exchange-correlation TPSS (Tao, Perdew, Staroverov, and Scuseria) [99] and functional TPSSh [100] is also examined. 

Peverati, R. and Truhlar, D.G. (2011) Communication a global hybrid generalized gradient approximation to the exchange-correlation functional... 

R. Peverati and D. G. Truhlar,/. Chem. Phys., 135,191102 1-4 (2011). Communication A Global Hybrid Generalized Gradient Approximation to the Exchange-Correlation Functional That Satisfies the Second-Order Density-Gradient Constraint and Has Broad Applicability in Chemistry. 

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