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Quantum chemical calculations (QCC) are computational techniques to analyzethe characteristics of molecules. The variational quantum eigensolver (VQE)designed for noisy intermediate-scale quantum (NISQ) computers can be used tocalculate the ground-state energies of molecules, while coupled-cluster withsingles, doubles, and perturbative triples [CCSD(T)] is regarded as atraditional gold standard algorithm in QCC. The advantage between CCSD(T) andVQE in terms of the accuracy of ground-state energy calculation differsdepending on molecular structures.  In this work, we propose an automatic algorithm switching (AAS) technique toaccurately calculate the ground-state energies of a target molecule withdifferent bond distances. It automatically switches CCSD(T) and VQE byidentifying a bond distance where the accuracy of CCSD(T) begins to drop for atarget molecule. Our evaluation using a noise-less quantum computer simulatordemonstrates that AAS improves the accuracy to describe the bond breakingprocesses of molecules compared to CCSD(T) and VQE.

Automatic Algorithm Switching for Accurate Quantum Chemical Calculations