Definition 1

exchange-correlation functional

https://w3id.org/matsci-sam/vocabulary/exchange-correlation_functional/definitions/1

Definition

The part of a density functional theory calculation that approximates the exchange and correlation contributions to the electronic energy, which are not known exactly and must be modelled. The choice of functional is the main source of systematic error in a DFT result, so it should always be reported alongside the values it produced.

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Example 1FeaturedLegacy example
The authors recomputed the band gaps with a hybrid exchange-correlation functional because the semi-local functional underestimated them.
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exchange-correlation functional

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