Construct · 1 fields · 1 citations

broken-symmetry DFT: a standalone construct

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Quantum chemistry

a density functional treatment of antiferromagnetically coupled spins using a spin-unrestricted state of lowered symmetry to estimate exchange coupling.

In quantum chemistry, broken-symmetry DFT refers to a density functional treatment of antiferromagnetically coupled spins using a spin-unrestricted state of lowered symmetry to estimate exchange coupling. This meaning comes from Noodleman (1981) in The Journal of Chemical Physics.[1]

Unit
Recovery means
Measured by

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Nearby constructs

coupling4 fields · 4 citationsjingle · one word, four constructs density4 fields · 6 citationsjingle · one word, four constructs exchange4 fields · 7 citationsjingle · one word, four constructs

References

Noodleman, L. (1981). Valence bond description of antiferromagnetic coupling in transition metal dimers. The Journal of Chemical Physics, 74(10), 5737-5743. https://doi.org/10.1063/1.440939

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