Chemistry Beyond the Scale of Exact Diagonalization on a Quantum-Centric Supercomputer
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| Autores principales: | , , , , , , , , , , , , , , , , |
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| Formato: | Preprint |
| Publicado: |
2024
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| author | Robledo-Moreno, Javier Motta, Mario Haas, Holger Javadi-Abhari, Ali Jurcevic, Petar Kirby, William Martiel, Simon Sharma, Kunal Sharma, Sandeep Shirakawa, Tomonori Sitdikov, Iskandar Sun, Rong-Yang Sung, Kevin J. Takita, Maika Tran, Minh C. Yunoki, Seiji Mezzacapo, Antonio |
| author_facet | Robledo-Moreno, Javier Motta, Mario Haas, Holger Javadi-Abhari, Ali Jurcevic, Petar Kirby, William Martiel, Simon Sharma, Kunal Sharma, Sandeep Shirakawa, Tomonori Sitdikov, Iskandar Sun, Rong-Yang Sung, Kevin J. Takita, Maika Tran, Minh C. Yunoki, Seiji Mezzacapo, Antonio |
| contents | A universal quantum computer can simulate diverse quantum systems, with electronic structure for chemistry offering challenging problems for practical use cases around the hundred-qubit mark. While current quantum processors have reached this size, deep circuits and large number of measurements lead to prohibitive runtimes for quantum computers in isolation. Here, we demonstrate the use of classical distributed computing to offload all but an intrinsically quantum component of a workflow for electronic structure simulations. Using a Heron superconducting processor and the supercomputer Fugaku, we simulate the ground-state dissociation of N$_2$ and the [2Fe-2S] and [4Fe-4S] clusters, with circuits up to 77 qubits and 10,570 gates. The proposed algorithm processes quantum samples to produce upper bounds for the ground-state energy and sparse approximations to the ground-state wavefunctions. Our results suggest that, for current error rates, a quantum-centric supercomputing architecture can tackle challenging chemistry problems beyond sizes amenable to exact diagonalization. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2405_05068 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Chemistry Beyond the Scale of Exact Diagonalization on a Quantum-Centric Supercomputer Robledo-Moreno, Javier Motta, Mario Haas, Holger Javadi-Abhari, Ali Jurcevic, Petar Kirby, William Martiel, Simon Sharma, Kunal Sharma, Sandeep Shirakawa, Tomonori Sitdikov, Iskandar Sun, Rong-Yang Sung, Kevin J. Takita, Maika Tran, Minh C. Yunoki, Seiji Mezzacapo, Antonio Quantum Physics Other Condensed Matter Chemical Physics Computational Physics A universal quantum computer can simulate diverse quantum systems, with electronic structure for chemistry offering challenging problems for practical use cases around the hundred-qubit mark. While current quantum processors have reached this size, deep circuits and large number of measurements lead to prohibitive runtimes for quantum computers in isolation. Here, we demonstrate the use of classical distributed computing to offload all but an intrinsically quantum component of a workflow for electronic structure simulations. Using a Heron superconducting processor and the supercomputer Fugaku, we simulate the ground-state dissociation of N$_2$ and the [2Fe-2S] and [4Fe-4S] clusters, with circuits up to 77 qubits and 10,570 gates. The proposed algorithm processes quantum samples to produce upper bounds for the ground-state energy and sparse approximations to the ground-state wavefunctions. Our results suggest that, for current error rates, a quantum-centric supercomputing architecture can tackle challenging chemistry problems beyond sizes amenable to exact diagonalization. |
| title | Chemistry Beyond the Scale of Exact Diagonalization on a Quantum-Centric Supercomputer |
| topic | Quantum Physics Other Condensed Matter Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2405.05068 |