Modeling singlet fission on a quantum computer

• URL: http://arxiv.org/abs/2301.05752v1
• Date: Fri, 13 Jan 2023 20:29:57 GMT
• Title: Modeling singlet fission on a quantum computer
• Authors: Daniel Claudino, Bo Peng, Karol Kowalski, Travis S. Humble
• Abstract summary: We present a use case of practical utility of quantum computing by employing a quantum computer in the investigation of the linear H$_4$ molecule. We leverage a series of independent strategies to bring down the overall cost of the quantum computations.
• Score: 5.444073446314462
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: We present a use case of practical utility of quantum computing by employing a quantum computer in the investigation of the linear H$_4$ molecule as a simple model to comply with the requirements of singlet fission. We leverage a series of independent strategies to bring down the overall cost of the quantum computations, namely 1) tapering off qubits in order to reduce the size of the relevant Hilbert space; 2) measurement optimization via rotations to eigenbases shared by groups of qubit-wise commuting (QWC) Pauli strings; 3) parallel execution of multiple state preparation + measurement operations, implementing quantum circuits onto all 20 qubits available in the Quantinuum H1-1 quantum hardware. We report results that satisfy the energetic prerequisites of singlet fission and which are in excellent agreement with the exact transition energies (for the chosen one-particle basis), and much superior to classical methods deemed computationally tractable for singlet fission candidates

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