Table 2 Overview of ionic treatment.
From: Quantum lattice dynamics and their importance in ternary superhydride clathrates
\({}_{\downarrow {{{{{{{\rm{structure}}}}}}}}}^{{{{{{{{\rm{phonon}}}}}}}}\to }\) | DFPT | SSCHA |
|---|---|---|
x \(\hat{=}\) min(Eel) | Classical ions | Interact. quantum ions |
DFT | in el. GS | in el. GS |
(standard) | (anh+ph-ph) | |
\(\tilde{x}\) \(\hat{=}\) min(Etot) | Quantum ions | Interact. quantum ions |
ZPE/SSCHA | in lattice GS | in lattice GS |
(QI) | (QI+anh+ph-ph) |
