Questions tagged [exchange-correlation]

Questions concerning exchange-correlation terms in materials modeling calculations.

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1answer
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The projector augmented wave (PAW) method, pseudopotentials (PP), and exchange correlation functionals

Disclaimer: Assume the questioner is a novice in DFT Is PAW an improvement over the pseudopotential method? In terms of Perdew, Burke, and Ernzerhof (PBE) parameterization, what is the difference ...
8
votes
1answer
61 views

Parameterization in the generalised gradient approximation (GGA)

Disclaimer: Assume the person asking is a novice in DFT and condensed matter physics in general. In the localized density approximation (LDA), the exchange correlation potential is considered a ...
28
votes
2answers
626 views

Is there any DFT code or software that has the option to use this exact exchange-correlation energy functional?

Most of the conventional DFT codes or software use LDA, GGA, meta-GGA, PBE, etc. exchange-correlation functionals, but I'm wondering if there is any DFT code or software that uses the new generation ...