Construct · 1 fields · 1 citations

double-hybrid functional: a standalone construct

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Quantum chemistry

a density functional mixing exact exchange and adding a second-order perturbative correlation term computed from Kohn-Sham orbitals.

In quantum chemistry, double-hybrid functional refers to a density functional mixing exact exchange and adding a second-order perturbative correlation term computed from Kohn-Sham orbitals. This meaning comes from Grimme (2006) in The Journal of Chemical Physics.[1]

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Nearby constructs

correlation4 fields · 4 citationsjingle · one word, four constructs density4 fields · 6 citationsjingle · one word, four constructs exchange4 fields · 7 citationsjingle · one word, four constructs

References

Grimme, S. (2006). Semiempirical hybrid density functional with perturbative second-order correlation. The Journal of Chemical Physics, 124(3). https://doi.org/10.1063/1.2148954

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