Workflow for practical quantum chemical calculations with quantum phase estimation algorithm: electronic ground and π-π* excited states of benzene and its derivatives, 2023Yusuke Ino, Misaki Yonekawa, Hideto Yuzawa, Yuichiro Minato, Kenji Sugisaki 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. <a href="https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp03454f" rel="noopener noreferrer" target="_blank">Physical Chemistry Chemical Physics</a><a href="https://arxiv.org/abs/2312.16375" rel="noopener noreferrer" target="_blank">https://arxiv.org/abs/2312.16375</a>

Workflow for practical quantum chemical calculations with quantum phase estimation algorithm: electronic ground and π-π* excited states of benzene and its derivatives, 2023

Workflow for practical quantum chemical calculations with quantum phase estimation algorithm: electronic ground and π-π* excited states of benzene and its derivatives, 2023

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