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Special Notes

We list in the present page some special notices concerning the parameters underlying the Density Functional Theory model.

Accuracy Limits of the Generalized Gradient Approximation

Electronic Band Gap

When computations of the Electronic Band Gap are executed through Density Functional Theory, operated in conjunction with the Generalized Gradient Approximation (GGA), a systematic under-estimation of the band gap is to be expected. This is a well-known shortcoming of the GGA technique, and should be taken into account when following the procedure for calculating the band-gap of semiconducting materials.

Further modifications to the input files and settings to correctly predict the band gap are possible, but lie beyond the scope of the present discussion.

Hybrid Functionals

Hybrid functionals 1 are a class of approximations to the exchange–correlation energy functional in DFT that incorporate a portion of exact exchange energy from Hartree–Fock theory 2, with the rest of the exchange-correlation energy from other sources (ab-initio or empirical).

This approach typically results in improved precision in the estimation of the values of numerous material properties of interest, as demonstrated in the scientific literature 3.

A demonstration of the effectiveness of the HSE Hybrid Functional in predicting the electronic band gap of semiconducting materials is offered in the relevant tutorial page.