Construct · 1 fields · 1 citations

hybrid functional: a standalone construct

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hybridfunctional1 CONSTRUCTHybrid functionalBECKE · COMPUTATIONAL

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Computational chemistry

density functional that mixes a fraction of exact Hartree-Fock exchange with approximate exchange-correlation terms to improve thermochemical accuracy.

In computational chemistry, hybrid functional refers to density functional that mixes a fraction of exact Hartree-Fock exchange with approximate exchange-correlation terms to improve thermochemical accuracy. This meaning comes from Becke (1993) in The Journal of Chemical Physics.[1]

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Nearby constructs

accuracy3 fields · 6 citationsjingle · one word, three constructsdensity4 fields · 6 citationsjingle · one word, four constructsexchange4 fields · 7 citationsjingle · one word, four constructs

References

  1. Becke, A. D. (1993). Density-functional thermochemistry. III. The role of exact exchange. The Journal of Chemical Physics, 98(7), 5648-5652. https://doi.org/10.1063/1.464913

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