Quantum Phase Estimations of Benzene and Its Derivatives on GPGPU Quantum Simulators

• URL: http://arxiv.org/abs/2312.16375v1
• Date: Wed, 27 Dec 2023 01:57:39 GMT
• Title: Quantum Phase Estimations of Benzene and Its Derivatives on GPGPU Quantum Simulators
• Authors: Yusuke Ino, Misaki Yonekawa, Hideto Yuzawa, Yuichiro Minato, and Kenji Sugisaki
• Abstract summary: We performed quantum chemical calculations of electronic ground and excited states on industrially important mole-cules using the iterative QPE algorithms. With the simula-tor based on a single-GPGPU, we observed the speedup compared to the ones based on multi- CPUs. Our meth-od is easily applicable to other molecules and can be a standard approach for performing the QPE-based quan-tum chemical calculations of practical molecules.
• Score: 0.0
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: Quantum computers are expected to perform the full con-figuration interaction calculations with fewer computa-tional resources compared to classical ones, thanks to the use of the quantum phase estimation (QPE) algorithms. However, only limited number of the QPE-based quantum chemical calculations have been reported even on the numerical simulations on a classical computer, focusing on small molecules of up to five atoms. In this paper, we performed quantum chemical calculations of electronic ground and excited states on industrially important mole-cules using the iterative QPE algorithms. With the simula-tor based on a single-GPGPU, we observed the speedup compared to the ones based on multi-CPUs. We also con-firmed the feasibility of this method using a quantum simulator and evaluated the {\pi}-{\pi}* excitation energies of benzene and its mono-substituted derivatives. Our meth-od is easily applicable to other molecules and can be a standard approach for performing the QPE-based quan-tum chemical calculations of practical molecules.

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