Figure 5
From: Reduction of the molecular hamiltonian matrix using quantum community detection
Bond dissociation for H3O+ and N2. (a) Showing H3O+ bond dissociation using the reduced sub-matrices discovered using Quantum Community Detection. The lowest energy bond distance is 0.99 Å. The FCI and cluster (CL) energies across all distances are nearly the same. (b) Most of the energy differences are within \(10^{-10}\) kcal/mol across all O–H bond distances, though the lowest energy point is within \(10^{-05}\) kcal/mol. (c) The reduced sub-matrix size for all bond distances is 1576 (from low energy clusters). This is a 50% reduction from the original matrices of size 3136 SDs. (d) Showing potential energy curve for N2 bond dissociation. (e) N2 energy differences decrease with larger bond distance. (f) Reduced sub-matrix sizes for N2 vary from 363 to 397 SDs out of 1824 across available bond distances.
