Neutron–nucleus dynamics simulations for quantum computers

Soorya Rethinasamy

doi:10.1088/2058-9565/ae3027

Neutron–nucleus dynamics simulations for quantum computers

2026-02-02

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DOI：10.1088/2058-9565/ae3027

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With a view toward addressing the explosive growth in the computational demands of nuclear structure and reactions modeling, we develop a novel quantum algorithm for neutron–nucleus simulations with general potentials, which provides acceptable bound-state energies even in the presence of noise, through the noise-resilient (NR) training method. In particular, the algorithm can now solve for any band-diagonal to full Hamiltonian matrices, as needed to accommodate a general central potential. While we illustrate the approach for exponential Gaussian-like potentials and ab initio inter-cluster potentials (optical potentials), it can also accommodate the complete form of the chiral effective-field-theory nucleon–nucleon potentials used in ab initio nuclear calculations. In this study, we provide a comprehensive analysis for the efficacy of this approach for three different qubit encodings, including the one-hot, binary, and Gray encodings, in terms of the number of Pauli strings and commuting sets involved. We also discuss the advantages of the algorithm for Hamiltonians of various band-diagonal widths, especially critical for potentials of perturbative nature, leading to a drastically reduced runtime of quantum simulations. We prove that the Gray encoding allows for an efficient scaling of the model-space size N (or number of basis states used) and is more resource efficient for band-diagonal Hamiltonians having bandwidth up to N. We introduce a new commutativity scheme called distance-grouped commutativity (DGC) and compare its performance with the well-known qubit-commutativity (QC) scheme. We lay out the explicit grouping of Pauli strings and the diagonalizing unitary under the DGC scheme, and we prove that it outperforms the QC scheme, at the cost of a more complex diagonalizing unitary. Lastly, we provide first solutions of the neutron–alpha dynamics from quantum simulations suitable for noisy intermediate-scale quantum processors, using an optical potential rooted in first principles, as well as a study of the bound-state physics in neutron–Carbon systems, along with a comparison of the efficacy of the one-hot and Gray encodings.

Neutron–nucleus dynamics simulations for quantum computers

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