Table 2 Electronic energy of CO oxidation reaction computed with the studied classical and quantum methods.
From: Variational quantum eigensolver techniques for simulating carbon monoxide oxidation
Convergence criterion | ΔER, kcal/mol | |
|---|---|---|
HF | – | − 18.5 |
CCSD | – | − 20.5 |
CCSD(T) | – | − 30.7 |
exact | – | − 29.0 |
f-UCCSD | – | − 19.5 |
q-ADAPT | best | − 19.1 |
\(\max {g}_{i}\le 1{0}^{-1}\) | − 8.8 | |
\(\max {g}_{i}\le 1{0}^{-2}\) | − 16.5 | |
∥g∥ ≤ 10−1 | − 16.0 | |
∥g∥ ≤ 10−2 | − 16.9 | |
f-ADAPT | \(\max {g}_{i}\le 1{0}^{-1}\) | − 14.1 |
\(\max {g}_{i}\le 1{0}^{-2}\) | − 19.5 | |
\(\max {g}_{i}\le 1{0}^{-3}\) | − 28.3 | |
∥g∥ ≤ 10−1 | − 20.1 | |
∥g∥ ≤ 10−2 | − 28.1 |
