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. 2022 Jul 11;13(31):8953–8962. doi: 10.1039/d2sc01492k

The reduction of the number of qubits and excitation parameters by DMET and ESVQE. cVQE represents conventional VQE without the energy sorting (ES) strategy.

System Basis Electrons Spin–orbitals Method Qubits Parameters
H10 STO-3G 10 20 cVQE 20 350
DMET–cVQE 4 2
DMET–ESVQE 4 1
H10 6-31G 10 40 cVQE 40 2925
DMET–cVQE 8 14
DMET–ESVQE 8 10
C6H8 + H2 STO-3G 34 68 cVQE 68 42 194
DMET–cVQE 16 152
DMET–ESVQE 16 105
C18 STO-3G 72 144 cVQE 144 841 752
DMET–cVQE 16 152
DMET–ESVQE 16 44
C18 cc-pVDZ 72 144 cVQE 144 841 752
DMET–cVQE 16 152
DMET–ESVQE 16 43