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Questions tagged [libxc]

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3 votes
1 answer

Change the density threshold for functional evaluation in PySCF

I'm testing some scaling properties of various density functional approximations, which involves evaluating the functionals on model systems with very low density. I am using the funcition ...
Lex Lee's user avatar
  • 123
7 votes
1 answer

What is just "LDA" in GPAW?

When using GPAW with the option xc='LDA', which of the potentials in is used ? Or which combination of them? Is it &...
Jellium mind's user avatar
10 votes
1 answer

How can the GGA functionals in libxc be evaluated?

For pedagogical reasons, I started adding libxc to the atomic DFT dftatom. In this program only spherical symmetric charges. That means that the final potential is just radial. To my understanding, if ...
pmu2022's user avatar
  • 618
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
  • 893