Table 1 Optical singlet absorption energies (in eV) of the F0-center in MgO
From: A general framework for active space embedding methods with applications in quantum computing
Cell | \({N}_{\,\text{atoms}\,}^{-1}\) | 1A1g → 1CBM | 1A1g → 1T1u |
|---|---|---|---|
p 2 × 2 × 2 | 0.067 | 10.27 | 12.59 |
p 3 × 3 × 3 | 0.019 | 6.24 | 7.74 |
c 2 × 2 × 2 | 0.016 | 5.59 | 7.06 |
p 4 × 4 × 4 | 0.008 | 5.52 | 6.83 |
→ ∞ | → 0.0 | 4.60 | 5.78 |
