Table 2 B0 (GPa), ER (eV/atom), and V0 (Å3/atom) for bulk Cd by KS-DFT and OF-DFT.
From: Nonlocal pseudopotential energy density functional for orbital-free density functional theory
Method | HCP | FCC | BCC | SC | ||
|---|---|---|---|---|---|---|
Cd | B0 | KS-PAW | 40.8 | 41.0 | 34.5 | 29.2 |
KS-NLPP | 67.4 | 66.2 | 66.1 | 39.8 | ||
WT-OEPP | 148.2 | 138.8 | 147.1 | 74.8 | ||
WT-NLPPF | 67.0 | 64.8 | 65.2 | 39.8 | ||
V0 | KS-PAW | 22.758 | 22.979 | 23.512 | 27.141 | |
KS-NLPP | 15.684 | 15.851 | 15.674 | 18.487 | ||
WT-OEPP | 10.379 | 10.693 | 10.379 | 11.964 | ||
WT-NLPPF | 15.702 | 16.027 | 15.763 | 18.878 | ||
ER | KS-PAW | 0.000 | 0.004 | 0.053 | 0.121 | |
KS-NLPP | 0.000 | 0.019 | 0.036 | 0.436 | ||
WT-OEPP | 0.000 | 0.138 | 0.072 | 0.979 | ||
WT-NLPPF | 0.000 | 0.036 | 0.056 | 0.451 |
