Modeling singlet fission on a quantum computer
Abstract
We present a use case of practical utility of quantum computing by employing a quantum computer in the investigation of the linear H 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
Cite
@article{arxiv.2301.05752,
title = {Modeling singlet fission on a quantum computer},
author = {Daniel Claudino and Bo Peng and Karol Kowalski and Travis S. Humble},
journal= {arXiv preprint arXiv:2301.05752},
year = {2024}
}
Comments
8 pages, 3 figures