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EHF<br />
<br />
<br />
Edc<br />
<br />
Total energy and double count<strong>in</strong>g<br />
E tot<br />
n <br />
ˆn<br />
Total energy<br />
n<br />
¥¤E<strong>DFT</strong><br />
ˆn<br />
ˆn<br />
Double count<strong>in</strong>g<br />
LSDA+U<br />
E dc<br />
ˆn<br />
¥¤<br />
U<br />
2 ˆn tot<br />
ˆn tot<br />
1<br />
J<br />
2 ∑ σ ˆn σ tot<br />
ˆn σ tot<br />
1<br />
LDA+U<br />
E dc<br />
ˆn<br />
¥¤<br />
U<br />
2 ˆn tot<br />
ˆn tot<br />
1<br />
J<br />
4 ˆn tot<br />
ˆn tot<br />
2<br />
Hartree-Fock Hamiltonian can be simply added to the AE part of the PAW<br />
Hamiltonian<br />
M. MARSMAN, <strong>VASP</strong> WORKSHOP, VIENNA 10-15 FEBRUARY 2003. Page 12
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