Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials.

@article{Floris2019HubbardcorrectedDF,
  title={Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials.},
  author={A. Floris and I. Timrov and B. Himmetoglu and N. Marzari and Stefano de Gironcoli and M. Cococcioni},
  journal={arXiv: Strongly Correlated Electrons},
  year={2019}
}
We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+$U$ ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating and metallic systems. It aims at fully exploiting the versatility of DFPT combined with the low-cost DFT+$U$ functional. This allows to avoid computationally intensive frozen-phonon calculations when DFT+$U$ is used to eliminate the residual electronic self… Expand
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