Tailored and Externally Corrected Coupled Cluster with Quantum Inputs
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arXiv
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| Autori principali: | , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2023
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| _version_ | 1866911406339653632 |
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| author | Scheurer, Maximilian Anselmetti, Gian-Luca R. Oumarou, Oumarou Gogolin, Christian Rubin, Nicholas C. |
| author_facet | Scheurer, Maximilian Anselmetti, Gian-Luca R. Oumarou, Oumarou Gogolin, Christian Rubin, Nicholas C. |
| contents | We propose to use wavefunction overlaps obtained from a quantum computer as inputs for the classical split-amplitude techniques, tailored and externally corrected coupled cluster, to achieve balanced treatment of static and dynamic correlation effects in molecular electronic structure simulations. By combining insights from statistical properties of matchgate shadows, which are used to measure quantum trial state overlaps, with classical correlation diagnostics, we are able to provide quantum resource estimates well into the classically no longer exactly solvable regime. We find that rather imperfect wavefunctions and remarkably low shot counts are sufficient to cure qualitative failures of plain coupled cluster singles doubles and to obtain chemically precise dynamic correlation energy corrections. We provide insights into which wavefunction preparation schemes have a chance of yielding quantum advantage, and we test our proposed method using overlaps measured on Google's Sycamore device. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2312_08110 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Tailored and Externally Corrected Coupled Cluster with Quantum Inputs Scheurer, Maximilian Anselmetti, Gian-Luca R. Oumarou, Oumarou Gogolin, Christian Rubin, Nicholas C. Quantum Physics Chemical Physics We propose to use wavefunction overlaps obtained from a quantum computer as inputs for the classical split-amplitude techniques, tailored and externally corrected coupled cluster, to achieve balanced treatment of static and dynamic correlation effects in molecular electronic structure simulations. By combining insights from statistical properties of matchgate shadows, which are used to measure quantum trial state overlaps, with classical correlation diagnostics, we are able to provide quantum resource estimates well into the classically no longer exactly solvable regime. We find that rather imperfect wavefunctions and remarkably low shot counts are sufficient to cure qualitative failures of plain coupled cluster singles doubles and to obtain chemically precise dynamic correlation energy corrections. We provide insights into which wavefunction preparation schemes have a chance of yielding quantum advantage, and we test our proposed method using overlaps measured on Google's Sycamore device. |
| title | Tailored and Externally Corrected Coupled Cluster with Quantum Inputs |
| topic | Quantum Physics Chemical Physics |
| url | https://arxiv.org/abs/2312.08110 |