Questions tagged [exchange-correlation]

Questions concerning exchange-correlation terms in materials modeling calculations.

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32 votes
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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 ...
Mithridates the Great's user avatar
12 votes
1 answer

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 ...
Jack's user avatar
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11 votes
1 answer

How does libxc calculate the potential of GGA functionals?

If the GGA xc energy is defined as $$ E_{xc}[n] = \int n(\mathbf{r}) \varepsilon_{xc}[n(\mathbf{r}), \nabla n(\mathbf{r})]\ d\mathbf{r}, $$ the potential can be written as $$ V_{xc}[n] = \varepsilon_{...
Firman's user avatar
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10 votes
1 answer

'Exchange' in Hartree-Fock and Kohn-Sham DFT

I am a bit confused about the notions of exchange in the Hartree-Fock and Kohn-Sham Density Functional Theory schemes. In Hartree-Fock, one just writes down the many-electron wavefunction as a hartree-...
livars98's user avatar
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