Quantum algorithm for simulating resonant inelastic X-ray scattering in battery materials
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arXiv
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| Main Authors: | , , , , , , , , , , , |
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| Format: | Preprint |
| Published: |
2026
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| _version_ | 1866911505575837696 |
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| author | Loaiza, Ignacio Kunitsa, Alexander Fomichev, Stepan Motlagh, Danial Dhawan, Diksha Jahangiri, Soran Fuglsbjerg, Juliane Holst Izmaylov, Artur F. Wiebe, Nathan Abu-Lebdeh, Yaser Arrazola, Juan Miguel Delgado, Alain |
| author_facet | Loaiza, Ignacio Kunitsa, Alexander Fomichev, Stepan Motlagh, Danial Dhawan, Diksha Jahangiri, Soran Fuglsbjerg, Juliane Holst Izmaylov, Artur F. Wiebe, Nathan Abu-Lebdeh, Yaser Arrazola, Juan Miguel Delgado, Alain |
| contents | Resonant inelastic X-ray scattering (RIXS) is the workhorse experimental technique for probing the structural degradation of higher-capacity cathode materials. However, the interpretation of experimental spectra is challenging due to the lack of accurate simulations. In this work, we propose a quantum algorithm for simulating the RIXS spectrum of molecular clusters hypothesized to form in Li-excess cathodes. The algorithm uses quantum phase estimation to sample the spectrum from a state encoding the scattering transition amplitudes of the cluster valence excitations. We prepare this state in the quantum computer using a block-encoding of the dipole operator and quantum signal processing to implement the Green's function propagator over intermediate core-excited states. To showcase the algorithm, we use a model cluster proposed in recent experimental works consisting of an oxygen dimer bonded to a manganese atom. Using the PennyLane software platform, we report resource estimation for simulating RIXS spectra for chemically motivated active spaces of increasing sizes. For a classically challenging active space with 20 orbitals, the algorithm requires $2.0 \times 10^{10}$ Toffoli gates and $414$ logical qubits. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2602_20270 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Quantum algorithm for simulating resonant inelastic X-ray scattering in battery materials Loaiza, Ignacio Kunitsa, Alexander Fomichev, Stepan Motlagh, Danial Dhawan, Diksha Jahangiri, Soran Fuglsbjerg, Juliane Holst Izmaylov, Artur F. Wiebe, Nathan Abu-Lebdeh, Yaser Arrazola, Juan Miguel Delgado, Alain Quantum Physics Resonant inelastic X-ray scattering (RIXS) is the workhorse experimental technique for probing the structural degradation of higher-capacity cathode materials. However, the interpretation of experimental spectra is challenging due to the lack of accurate simulations. In this work, we propose a quantum algorithm for simulating the RIXS spectrum of molecular clusters hypothesized to form in Li-excess cathodes. The algorithm uses quantum phase estimation to sample the spectrum from a state encoding the scattering transition amplitudes of the cluster valence excitations. We prepare this state in the quantum computer using a block-encoding of the dipole operator and quantum signal processing to implement the Green's function propagator over intermediate core-excited states. To showcase the algorithm, we use a model cluster proposed in recent experimental works consisting of an oxygen dimer bonded to a manganese atom. Using the PennyLane software platform, we report resource estimation for simulating RIXS spectra for chemically motivated active spaces of increasing sizes. For a classically challenging active space with 20 orbitals, the algorithm requires $2.0 \times 10^{10}$ Toffoli gates and $414$ logical qubits. |
| title | Quantum algorithm for simulating resonant inelastic X-ray scattering in battery materials |
| topic | Quantum Physics |
| url | https://arxiv.org/abs/2602.20270 |