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physics.comp-ph2019★ 12 cited
Density functional perturbation theory within non-collinear magnetism
Fabio Ricci, Sergei Prokhorenko, Marc Torrent +2
We extend the density functional perturbation theory formalism to the case of non-collinear magnetism. The main problem comes with the exchange-correlation (XC) potential derivativ…
physics.comp-ph2017★ 84 cited
The PSML format and library for norm-conserving pseudopotential data curation and interoperability
Alberto García, Matthieu Verstraete, Yann Pouillon +1
Norm-conserving pseudopotentials are used by a significant number of electronic-structure packages, but the practical differences among codes in the handling of the associated data…