Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials

Andrea Floris, Iurii Timrov, Burak Himmetoglu, Nicola Marzari, Stefano De Gironcoli & Matteo Cococcioni
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-interaction from approximate functionals and to capture the...
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