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Results tagged with exchange-correlation
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user 7151
Questions concerning exchange-correlation terms in materials modeling calculations.
3
votes
1
answer
94
views
Psi4 functionnals: LDA0
When comparing the energy of the LDA0 and SVWN (Slater exchange and VWN(1980) correlation), I get different results.
So what is the LDA0 functional in Psi4? I can't really find literature about it.
- 1,031
4
votes
2
answers
276
views
Dirac exchange energy and X_alpha LDA methods
I want to make a DFT code (by myself) that works in the RKS LDA H2 configuration. This post is a continuation of here.
Now by adding the Vosko, Wilk, Nusair correlation I have much better results :
B …
- 1,031