ArticleACS omega2025
Resource Estimates for Excited-State Calculations of Diarylethenes on Fault-Tolerant Photonic Quantum Computers.
Article in ACS omega, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
We estimate computational resources for computing excited-state energies of benchmark photochromic molecules of diarylethenes (DAEs) by using quantum phase estimation on photonic devices. The number of T gates, which determines the calculation time, and logical qubits for a simulation are estimated, considering the overhead of fault-tolerant computers. Three DAE molecules of increasing size are examined with active space sizes specified. Quantum resource estimation is conducted via Hamiltonian truncation within an active space of all valence π electrons in all valence bonding π and their antibonding π* orbitals. For small and medium molecules, complete active space configuration interaction generates reference energies and trial initial states, while for the large molecule, a trial state with perfect overlap with the exact excited state is assumed due to computational constraints. Notably, with 1.02 × 10
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