Construct · 1 fields · 1 citations

derivative discontinuity: a standalone construct

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Quantum chemistry

the jump in the slope of total energy versus electron number at integer occupations, explaining why Kohn-Sham gaps underestimate fundamental gaps.

In quantum chemistry, derivative discontinuity refers to the jump in the slope of total energy versus electron number at integer occupations, explaining why Kohn-Sham gaps underestimate fundamental gaps. This meaning comes from Perdew (1982) in Physical Review Letters.[1]

Unit
Recovery means
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Nearby constructs

derivative1 fields · 1 citationsanchor · a standalone construct energy5 fields · 10 citationsjingle · one word, five constructs jump4 fields · 4 citationsjingle · one word, four constructs

References

Perdew, J. P., Parr, R. G., Levy, M., & Balduz, J. L. (1982). Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy. Physical Review Letters, 49(23), 1691-1694. https://doi.org/10.1103/physrevlett.49.1691

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