Table 2 Triplet TDDFT excitation energies (eV).
From: Computing molecular excited states on a D-Wave quantum annealer
Molecule | Mat. size | \(\hbox {Reference}^*\) | QAE (D-Wave)\(^\dagger \) | \(\hbox {Error}^\ddag \) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|
\(\hbox {T}_1\) | \(\hbox {T}_2\) | \(\hbox {T}_3\) | \(\hbox {T}_1\) | \(\hbox {T}_2\) | \(\hbox {T}_3\) | \(\hbox {T}_1\) | \(\hbox {T}_2\) | \(\hbox {T}_3\) | ||
\(\hbox {H}_2\) | 3 | 10.978 | 23.129 | 36.199 | 10.978 | 23.129 | 36.131 | 0.000 | 0.000 | − 0.068 |
\(\hbox {H}_3^+\) | 5 | 15.532 | 15.532 | 28.900 | 15.532 | 15.532 | 28.900 | 0.000 | 0.000 | 0.000 |
HF | 30 | 9.104 | 9.104 | 12.250 | 9.106 | 9.110 | 12.255 | 0.001 | 0.005 | 0.006 |
\(\hbox {BeH}_2\) | 30 | 5.872 | 5.872 | 6.566 | 5.872 | 5.873 | 6.566 | 0.000 | 0.001 | 0.000 |
\(\hbox {H}_2\)O | 40 | 7.101 | 8.555 | 9.510 | 7.101 | 8.565 | 9.510 | 0.000 | 0.010 | 0.000 |
\(\hbox {NH}_3\) | 50 | 6.278 | 8.600 | 8.600 | 6.280 | 8.601 | 8.602 | 0.002 | 0.001 | 0.003 |
\(\hbox {H}_2\)S | 72 | 6.058 | 6.312 | 8.047 | 6.058 | 6.312 | 8.078 | 0.000 | 0.000 | 0.030 |
HOCl | 143 | 2.356 | 3.516 | 5.358 | 2.372 | 3.546 | 5.469 | 0.016 | 0.030 | 0.111 |
\(\hbox {C}_2\hbox {H}_6\) | 189 | 10.350 | 10.350 | 10.844 | 10.388 | 10.491 | 10.911 | 0.038 | 0.141 | 0.068 |
\(\hbox {CH}_2\hbox {Cl}_2\) | 378 | 5.840 | 5.853 | 6.174 | 5.860 | 6.098 | 6.329 | 0.020 | 0.245 | 0.155 |
