Figure 2

Bond dissociation energy following different fragmentation schemes. (a), (b) Fragmentation strategies of the system with Al treated by quantum computing UCCSD or other solvers, CO₂ by RHF, and the “rest” of fumarate treated with RHF - fragmented “rest” of the fumarate corresponds to (a), unfragmented fumarate to (b). (c), (d) Dissociation energy ΔE as a function of Al-CO₂ distance r for the correlated fragment solver applied to the Al fragment with active space sizes corresponding to 4 to 16 qubits, compared to full space classical CCSD and RHF