Extensions to GPAW
Extensions to GPAW
Extensions to GPAW
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Distinct approaches <strong>to</strong> missing vdW<br />
vdW-DF: nonlocal exchange-kernel<br />
E xc [n ]=E x<br />
GGA<br />
[n ]+E c nl [n]<br />
E c<br />
nl<br />
[n]= 1 2 ∫ d 3 r∫ d 3 r ' n (r)Φ (r , r ' ) n (r ' )<br />
(semi) empirical correction GGA energy (DFT-D)<br />
GGA<br />
E [n ]=E xc [n ]+ 1 2 ∑ f (R A , B AB) C 6, AB<br />
6<br />
R AB<br />
22.5.2013 Michael Walter 3
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