Libxc - a library of exchange and correlation functionals - TDDFT.org
Libxc - a library of exchange and correlation functionals - TDDFT.org
Libxc - a library of exchange and correlation functionals - TDDFT.org
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What do we need - II<br />
For response properties we also need higher derivatives <strong>of</strong> e xc<br />
1st-order response (polarizabilities, phonon frequencies,<br />
etc.):<br />
fxc LDA (r) = d 2<br />
d 2 n eLDA xc (n) ∣<br />
∣<br />
n=n(r)<br />
2st-order response (hyperpolarizabilities, etc.):<br />
kxc LDA (r) = d 3<br />
d 3 n eLDA xc (n) ∣<br />
And let’s not f<strong>org</strong>et spin...<br />
∣<br />
n=n(r)<br />
M. A. L. Marques <strong>Libxc</strong>
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