Extensions to GPAW
Extensions to GPAW
Extensions to GPAW
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TS09 non-empirical C 6<br />
GGA<br />
E [n ]=E xc [n ]+ 1 2 ∑ a ,b<br />
f (R AB) C 6AB<br />
6<br />
R AB<br />
Heteronuclear related <strong>to</strong> homonuclear terms<br />
Environment influences coefficients<br />
eff<br />
C 6AB<br />
=( V eff )2<br />
A free<br />
C<br />
free 6AB<br />
V A<br />
22.5.2013 Michael Walter 5