Integrating Classical and Quantum Software for Enhanced Simulation of Realistic Chemical Systems

• URL: http://arxiv.org/abs/2506.18877v1
• Date: Mon, 23 Jun 2025 17:49:54 GMT
• Title: Integrating Classical and Quantum Software for Enhanced Simulation of Realistic Chemical Systems
• Authors: Tomoya Shiota, Klaas Gunst, Toshio Mori, Toru Shiozaki, Wataru Mizukami,
• Abstract summary: We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems.<n>We develop a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software.
• Score: 0.0
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: 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.

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