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.
2010
81
7
art.no.
075123
http://link.aps.org/doi/10.1103/PhysRevB.81.075123
Dal Corso, Andrea
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/13591
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