Electron-molecule scattering via R-matrix variational algorithms on a quantum computer

• URL: http://arxiv.org/abs/2507.05514v1
• Date: Mon, 07 Jul 2025 22:25:11 GMT
• Title: Electron-molecule scattering via R-matrix variational algorithms on a quantum computer
• Authors: Dario Picozzi, Jonathan Tennyson, Vincent Graves, Jimena D. Gorfinkiel,
• Abstract summary: We present a quantum computational approach that utilises the variational quantum eigensolver (VQE) and variations thereof to overcome limitations.<n>We demonstrate the feasibility of our method on a model problem of electron scattering from the hydrogen molecule.
• Score: 0.0
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: Electron--molecule collisions play a central role in both natural processes and modern technological applications, particularly in plasma processing. Conventional computational strategies such as the R-matrix method have been widely adopted yet encounter significant scaling challenges in treating more complex systems. In this work we present a quantum computational approach that utilises the variational quantum eigensolver (VQE) and variations thereof to overcome these limitations. We explore a number of methods, including the use of number projection operators and simultaneous optimisation. We demonstrate the feasibility of our method on a model problem of electron scattering from the hydrogen molecule. We recover the full spectrum of the Hamiltonian within a chosen symmetry sector. Moreover, the optimal circuit parameters directly encode the R-matrix boundary amplitudes needed for subsequent scattering computations.

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