Integrating Classical and Quantum Software for Enhanced Simulation of Realistic Chemical Systems
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| Main Authors: | , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866911019676205056 |
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| author | Shiota, Tomoya Gunst, Klaas Mori, Toshio Shiozaki, Toru Mizukami, Wataru |
| author_facet | Shiota, Tomoya Gunst, Klaas Mori, Toshio Shiozaki, Toru Mizukami, Wataru |
| contents | We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software. Quantum chemistry calculations using quantum computers require Hamiltonians prepared on classical computers. Moreover, to compute forces beyond just single-point energy calculations, one- and two-electron integral derivatives and response equations are also to be computed on classical computers. Our developed interface allows for efficient evaluation of forces with the quantum-classical hybrid framework for large chemical systems. We performed geometry optimizations and first-principles molecular dynamics calculations on typical condensed-phase systems. These included liquid water, molecular adsorption on solid surfaces, and biological enzymes. In water benchmarks with periodic boundary conditions, we confirmed that the cost of preparing second-quantized Hamiltonians and evaluating forces scales almost linearly with the simulation box size. This research marks a step towards the practical application of quantum-classical hybrid calculations, expanding the scope of quantum computing to realistic and complex chemical phenomena. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2506_18877 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Integrating Classical and Quantum Software for Enhanced Simulation of Realistic Chemical Systems Shiota, Tomoya Gunst, Klaas Mori, Toshio Shiozaki, Toru Mizukami, Wataru Chemical Physics Quantum Physics We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software. Quantum chemistry calculations using quantum computers require Hamiltonians prepared on classical computers. Moreover, to compute forces beyond just single-point energy calculations, one- and two-electron integral derivatives and response equations are also to be computed on classical computers. Our developed interface allows for efficient evaluation of forces with the quantum-classical hybrid framework for large chemical systems. We performed geometry optimizations and first-principles molecular dynamics calculations on typical condensed-phase systems. These included liquid water, molecular adsorption on solid surfaces, and biological enzymes. In water benchmarks with periodic boundary conditions, we confirmed that the cost of preparing second-quantized Hamiltonians and evaluating forces scales almost linearly with the simulation box size. This research marks a step towards the practical application of quantum-classical hybrid calculations, expanding the scope of quantum computing to realistic and complex chemical phenomena. |
| title | Integrating Classical and Quantum Software for Enhanced Simulation of Realistic Chemical Systems |
| topic | Chemical Physics Quantum Physics |
| url | https://arxiv.org/abs/2506.18877 |