Construct · 1 fields · 1 citations

delocalization error: a standalone construct

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Computational chemistry

the tendency of approximate functionals to over-stabilize spread-out charge, leading to underestimated band gaps and barriers.

In computational chemistry, delocalization error refers to the tendency of approximate functionals to over-stabilize spread-out charge, leading to underestimated band gaps and barriers. This meaning comes from Mori-Sánchez (2008) in Physical Review Letters.[1]

Unit
Recovery means
Measured by

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Nearby constructs

band2 fields · 2 citationsjingle · one word, two constructs charge1 fields · 2 citationsanchor · a standalone construct error4 fields · 8 citationsjingle · one word, four constructs

References

Mori-Sánchez, P., Cohen, A. J., & Yang, W. (2008). Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction. Physical Review Letters, 100(14). https://doi.org/10.1103/physrevlett.100.146401

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