Create successful ePaper yourself
Turn your PDF publications into a flip-book with our unique Google optimized e-Paper software.
U <br />
<br />
<br />
' <br />
$<br />
U <br />
<br />
<br />
&<br />
Dudarev’s approach to LSDA+U<br />
E LSDA U¤E LSDA<br />
J<br />
2<br />
∑<br />
σ<br />
∑<br />
m 1<br />
n σ m 1<br />
% m1<br />
∑<br />
m 1<br />
% m2 ˆnσm 1<br />
%%m2 ˆnσm 2 m1<br />
n−n 2<br />
0.3<br />
0.25<br />
0.2<br />
0.15<br />
0.1<br />
0.05<br />
0<br />
0 0.2 0.4 0.6 0.8 1<br />
n<br />
Penalty function that forces idempotency of<br />
the onsite occupancy matrix,<br />
ˆn σ¤ˆn σ ˆn σ<br />
real matrices are only idempotent, if their<br />
eigenvalues are either 1 or 0<br />
(fully occupied or unoccupied)<br />
E LSDA U¤E LSDA<br />
ε i<br />
(<br />
J<br />
2<br />
∑<br />
σ %%m1 m2 ˆnσm 1<br />
%%m2 ˆnσm 2 m1<br />
M. MARSMAN, <strong>VASP</strong> WORKSHOP, VIENNA 10-15 FEBRUARY 2003. Page 14
Change language