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. 2023 Jan 23;19(3):808–821. doi: 10.1021/acs.jctc.2c00910

Table 2. Number of Pauli Terms Inline graphic for a Selection of (Tapered) Ansätzea.

    number of terms in ansatz operator
molecule Inline graphic UCCSDT (full/proj)b UCCSD (full/proj)b ADAPT-VQEc
Be 3 (48/6) (48/6) 5
B 3 (48/12) (32/4) 3
LiH 4 (704/53) (192/53) 5
BeH+ 6 (646/191) (166/79) 11
HF 4 (92/57) (92/57) 4
BeH2 7 (1312/352) (224/96) 10
H2O 7 (1892/942) (324/238) 21
F2 10 (176/114) (176/114) 12
HCl 4 (348/40) (348/40) 4
a

Each simulation is plotted in Figure 2.

b

The number of qubits in the contextual subspace over which the ansatz is projected; each tuple (full/proj) gives the number of terms pre- and postprojection.

c

The number of ADAPT-VQE cycles required to achieve chemical precision, with the operator pool consisting of the projected UCCSD terms.