Fig. 5: Comparison of the Overlap-ADAPT-VQE and ADAPT-VQE for the ground state energy of an N2 molecule. | Communications Physics

Fig. 5: Comparison of the Overlap-ADAPT-VQE and ADAPT-VQE for the ground state energy of an N2 molecule.

From: Overlap-ADAPT-VQE: practical quantum chemistry on quantum computers via overlap-guided compact Ansätze

Fig. 5

a demonstrates the numerical results for an N2 molecule at equilibrium geometry while b displays the results for a stretched N2 molecule. Both plots represent the energy convergence as a function of the number of parameters in the ansatz. The left-pointing triangles denote the target wave-functions used for a subsequent Overlap-ADAPT procedure. For simplicity, we do not plot the entire Overlap-ADAPT curve, rather only the portion corresponding to the energy minimization using a classical ADAPT-VQE procedure. The green dotted line corresponds to a full-CI Overlap-ADAPT-VQE procedure which is plotted simply as a reference. The pink area indicates chemical accuracy at 10−3 Hartree.

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