AB-INITIO SIMULATIONS IN MATERIALS SCIENCE - VASP
AB-INITIO SIMULATIONS IN MATERIALS SCIENCE - VASP
AB-INITIO SIMULATIONS IN MATERIALS SCIENCE - VASP
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Pseudopotentials IV<br />
Projector-augmented waves - PAW’s<br />
- Pseudization as for ultrasoft potentials<br />
- Reconstruction of exact wavefunction in the core region<br />
Decomposition of wavefunctions (ϕ lmε ˜ϕ lmε - partial waves)<br />
φn <br />
¦ <br />
˜φ n<br />
∑<br />
atoms<br />
˜ϕ lmε<br />
c lmε<br />
©∑<br />
atoms<br />
exact W F pseudo W F pseudo onsite W F exact onsite W F<br />
augmentation<br />
<br />
ϕlmε <br />
c lmε<br />
compensation<br />
(21)<br />
Pseudo-WF represented on FFT-grid, on-site terms on atom-centred radial<br />
grids<br />
Same decomposition holds for charge densities, kinetic, Hartree, and<br />
exchange-correlation energies and potentials<br />
J. HAFNER, <strong>AB</strong>-<strong><strong>IN</strong>ITIO</strong> <strong>MATERIALS</strong> <strong>SIMULATIONS</strong> Page 22
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