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Unpaired electrons in DFT - VASP

Unpaired electrons in DFT - VASP

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¥¤mz<br />

<br />

¥¤<br />

©<br />

<br />

<br />

<br />

<br />

<br />

H αα<br />

V βα<br />

xc<br />

V αβ<br />

xc<br />

H ββ<br />

¢ Ψαn £<br />

¢ Ψβn £<br />

¤εn<br />

¢ Ψαn £<br />

¢ Ψβn £<br />

¢ Ψαn £<br />

and<br />

¢ Ψβn £<br />

couple over V αβ<br />

xc<br />

and V βα<br />

xc<br />

V αβ<br />

xc<br />

©<br />

n<br />

r<br />

r<br />

δE xc<br />

δn βα<br />

©<br />

n<br />

r<br />

r<br />

unfortunately, only <strong>in</strong> case m<br />

to E xc n r is known<br />

©<br />

r<br />

r n r<br />

<br />

diagonal , a reliable approximation<br />

M. MARSMAN, <strong>VASP</strong> WORKSHOP, VIENNA 10-15 FEBRUARY 2003. Page 6

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