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Abstract The fragmentation-based method has attracted interest as a way to reduce the computational cost of quantum chemical computations. Using the variational quantum eigensolver (VQE) of unitary coupled cluster singles and doubles (UCCSD), concurrent processing was used alongside the fragment molecular orbital scheme for the Li(I)–(H₂)n (n = 4 and 6) clusters on a supercomputer with a graphical processing unit (GPU)-accelerated quantum simulator. Energy and timing data of VQE-UCCSD are presented to highlight issues in practical applications.
Doi et al. (2025) studied this question.