Shortcut to Chemically Accurate Quantum Computing via Density-based Basis-set Correction
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arXiv
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| Main Authors: | , , , , , , , , , , |
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| Format: | Preprint |
| Published: |
2024
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| _version_ | 1866909395353337856 |
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| author | Traore, Diata Adjoua, Olivier Feniou, César Lygatsika, Ioanna-Maria Maday, Yvon Posenitskiy, Evgeny Hammernik, Kerstin Peruzzo, Alberto Toulouse, Julien Giner, Emmanuel Piquemal, Jean-Philip |
| author_facet | Traore, Diata Adjoua, Olivier Feniou, César Lygatsika, Ioanna-Maria Maday, Yvon Posenitskiy, Evgeny Hammernik, Kerstin Peruzzo, Alberto Toulouse, Julien Giner, Emmanuel Piquemal, Jean-Philip |
| contents | Using GPU-accelerated state-vector emulation, we propose to embed a quantum computing ansatz into density-functional theory via density-based basis-set corrections (DBBSC) to obtain quantitative quantum-chemistry results on molecules that would otherwise require brute-force quantum calculations using hundreds of logical qubits. Indeed, accessing a quantitative description of chemical systems while minimizing quantum resources is an essential challenge given the limited qubit capabilities of current quantum processors. We provide a shortcut towards chemically accurate quantum computations by approaching the complete-basis-set limit through coupling the DBBSC approach, applied to any given variational ansatz, to an on-the-fly crafting of basis sets specifically adapted to a given system and user-defined qubit budget. The resulting approach self-consistently accelerates the basis-set convergence, improving electronic densities, ground-state energies, and first-order properties (e.g. dipole moments), but can also serve as a classical, a posteriori, energy correction to quantum hardware calculations with expected applications in drug design and materials science. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2405_11567 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Shortcut to Chemically Accurate Quantum Computing via Density-based Basis-set Correction Traore, Diata Adjoua, Olivier Feniou, César Lygatsika, Ioanna-Maria Maday, Yvon Posenitskiy, Evgeny Hammernik, Kerstin Peruzzo, Alberto Toulouse, Julien Giner, Emmanuel Piquemal, Jean-Philip Chemical Physics Quantum Physics Using GPU-accelerated state-vector emulation, we propose to embed a quantum computing ansatz into density-functional theory via density-based basis-set corrections (DBBSC) to obtain quantitative quantum-chemistry results on molecules that would otherwise require brute-force quantum calculations using hundreds of logical qubits. Indeed, accessing a quantitative description of chemical systems while minimizing quantum resources is an essential challenge given the limited qubit capabilities of current quantum processors. We provide a shortcut towards chemically accurate quantum computations by approaching the complete-basis-set limit through coupling the DBBSC approach, applied to any given variational ansatz, to an on-the-fly crafting of basis sets specifically adapted to a given system and user-defined qubit budget. The resulting approach self-consistently accelerates the basis-set convergence, improving electronic densities, ground-state energies, and first-order properties (e.g. dipole moments), but can also serve as a classical, a posteriori, energy correction to quantum hardware calculations with expected applications in drug design and materials science. |
| title | Shortcut to Chemically Accurate Quantum Computing via Density-based Basis-set Correction |
| topic | Chemical Physics Quantum Physics |
| url | https://arxiv.org/abs/2405.11567 |