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Results tagged with exchange-correlation
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user 1218
Questions concerning exchange-correlation terms in materials modeling calculations.
8
votes
1
answer
230
views
What correlation effects are included in KS-DFT with LDA and GGA?
This post is inspired by this post: What correlation effects are included in DFT?
The Kohn-Sham density functional theory (KS-DFT) are considered to be exact and can include all correlation effects in …
- 15.4k
12
votes
1
answer
369
views
What's the physics contained in the exchange-correlation functional in the framework of KS-DFT?
This question is inspired by this post. In the Kohn-Sham framework of density functional theory, the total energy is expressed as:
$$E=E_{kin}^{non}+E_{ext}+E_{H}+E_{xc}$$
in which
The first term is …
- 15.4k