Measuring correlation and entanglement between molecular orbitals on a trapped-ion quantum computer
Abstract Quantifying correlation and entanglement between molecular orbitals can elucidate the role of quantum effects in strongly correlated reaction processes. However, accurately storing the wavefunction for a classical computation of those quantities can be prohibitive. Here we use the Quantinuu...
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2025-08-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-025-04365-x |
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| author | Gabriel Greene-Diniz Chris N. Self Michal Krompiec Luuk Coopmans Marcello Benedetti David Muñoz Ramo Matthias Rosenkranz |
| author_facet | Gabriel Greene-Diniz Chris N. Self Michal Krompiec Luuk Coopmans Marcello Benedetti David Muñoz Ramo Matthias Rosenkranz |
| author_sort | Gabriel Greene-Diniz |
| collection | DOAJ |
| description | Abstract Quantifying correlation and entanglement between molecular orbitals can elucidate the role of quantum effects in strongly correlated reaction processes. However, accurately storing the wavefunction for a classical computation of those quantities can be prohibitive. Here we use the Quantinuum H1-1 trapped-ion quantum computer to calculate von Neumann entropies which quantify the orbital correlation and entanglement in a strongly correlated molecular system relevant to lithium-ion batteries (vinylene carbonate interacting with an O2 molecule). As shown in previous works, fermionic superselection rules decrease correlations and reduce measurement overheads for constructing orbital reduced density matrices. Taking into account superselection rules we further reduce the number of measurements by finding commuting sets of Pauli operators. Using low overhead noise reduction techniques, we calculate von Neumann entropies in excellent agreement with noiseless benchmarks, indicating that correlations and entanglement between molecular orbitals can be accurately estimated from a quantum computation. Our results show that the one-orbital entanglement vanishes unless opposite-spin open shell configurations are present in the wavefunction. |
| format | Article |
| id | doaj-art-bf148b7fecde42e89495210c2a841c7b |
| institution | Kabale University |
| issn | 2045-2322 |
| language | English |
| publishDate | 2025-08-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj-art-bf148b7fecde42e89495210c2a841c7b2025-08-20T03:46:01ZengNature PortfolioScientific Reports2045-23222025-08-0115111710.1038/s41598-025-04365-xMeasuring correlation and entanglement between molecular orbitals on a trapped-ion quantum computerGabriel Greene-Diniz0Chris N. Self1Michal Krompiec2Luuk Coopmans3Marcello Benedetti4David Muñoz Ramo5Matthias Rosenkranz6Quantinuum, Terrington HouseQuantinuum, Partnership HouseQuantinuum, Terrington HouseQuantinuum, Partnership HouseQuantinuum, Partnership HouseQuantinuum, Terrington HouseQuantinuum, Partnership HouseAbstract Quantifying correlation and entanglement between molecular orbitals can elucidate the role of quantum effects in strongly correlated reaction processes. However, accurately storing the wavefunction for a classical computation of those quantities can be prohibitive. Here we use the Quantinuum H1-1 trapped-ion quantum computer to calculate von Neumann entropies which quantify the orbital correlation and entanglement in a strongly correlated molecular system relevant to lithium-ion batteries (vinylene carbonate interacting with an O2 molecule). As shown in previous works, fermionic superselection rules decrease correlations and reduce measurement overheads for constructing orbital reduced density matrices. Taking into account superselection rules we further reduce the number of measurements by finding commuting sets of Pauli operators. Using low overhead noise reduction techniques, we calculate von Neumann entropies in excellent agreement with noiseless benchmarks, indicating that correlations and entanglement between molecular orbitals can be accurately estimated from a quantum computation. Our results show that the one-orbital entanglement vanishes unless opposite-spin open shell configurations are present in the wavefunction.https://doi.org/10.1038/s41598-025-04365-x |
| spellingShingle | Gabriel Greene-Diniz Chris N. Self Michal Krompiec Luuk Coopmans Marcello Benedetti David Muñoz Ramo Matthias Rosenkranz Measuring correlation and entanglement between molecular orbitals on a trapped-ion quantum computer Scientific Reports |
| title | Measuring correlation and entanglement between molecular orbitals on a trapped-ion quantum computer |
| title_full | Measuring correlation and entanglement between molecular orbitals on a trapped-ion quantum computer |
| title_fullStr | Measuring correlation and entanglement between molecular orbitals on a trapped-ion quantum computer |
| title_full_unstemmed | Measuring correlation and entanglement between molecular orbitals on a trapped-ion quantum computer |
| title_short | Measuring correlation and entanglement between molecular orbitals on a trapped-ion quantum computer |
| title_sort | measuring correlation and entanglement between molecular orbitals on a trapped ion quantum computer |
| url | https://doi.org/10.1038/s41598-025-04365-x |
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