Journal
PHYSICAL REVIEW B
Volume 81, Issue 7, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.81.075123
Keywords
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Funding
- MIUR PRIN/Cofin [2006022847]
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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, H2O) and to ferro-magnetic Fe in the body-centered cubic structure validate the theory.
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