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- W2017385263 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, ${text{H}}_{2}text{O}$) and to ferromagnetic Fe in the body-centered cubic structure validate the theory." @default.
- W2017385263 created "2016-06-24" @default.
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- W2017385263 date "2010-02-25" @default.
- W2017385263 modified "2023-10-02" @default.
- W2017385263 title "Density functional perturbation theory within the projector augmented wave method" @default.
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- W2017385263 doi "https://doi.org/10.1103/physrevb.81.075123" @default.
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