Modeling singlet fission on a quantum computer
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arXiv
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| Hauptverfasser: | , , , |
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| Format: | Preprint |
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2023
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| _version_ | 1866909217414184960 |
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| author | Claudino, Daniel Peng, Bo Kowalski, Karol Humble, Travis S. |
| author_facet | Claudino, Daniel Peng, Bo Kowalski, Karol Humble, Travis S. |
| contents | 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 |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2301_05752 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Modeling singlet fission on a quantum computer Claudino, Daniel Peng, Bo Kowalski, Karol Humble, Travis S. Quantum Physics Chemical Physics 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 |
| title | Modeling singlet fission on a quantum computer |
| topic | Quantum Physics Chemical Physics |
| url | https://arxiv.org/abs/2301.05752 |