Density functional perturbation theory (DFPT) with ultrasoft pseudopotentials (US-PPs) is extended to the projector augmented wave (PAW) method. I show that minor modifications of the existing DFPT codes for US-PPs are sufficient for dealing with PAW. A few applications to small molecules (CO, H(2)O) and to ferro-magnetic Fe in the body-centered cubic structure validate the theory.
Density functional perturbation theory within the projector augmented wave method
Dal Corso, Andrea
2010-01-01
Abstract
Density functional perturbation theory (DFPT) with ultrasoft pseudopotentials (US-PPs) is extended to the projector augmented wave (PAW) method. I show that minor modifications of the existing DFPT codes for US-PPs are sufficient for dealing with PAW. A few applications to small molecules (CO, H(2)O) and to ferro-magnetic Fe in the body-centered cubic structure validate the theory.File in questo prodotto:
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