title: Quantum Chemistry on Quantum Computers: A Polynomial-Time Quantum Algorithm for Constructing the Wave Functions of Open-Shell Molecules.
abstract: Quantum computers are capable to efficiently perform full configuration interaction (FCI) calculations of atoms and molecules by using the quantum phase estimation (QPE) algorithm. Because the success probability of the QPE depends on the overlap between approximate and exact wave functions, efficient methods to prepare accurate initial guess wave functions enough to have sufficiently large overlap with the exact ones are highly desired. Here, we propose a quantum algorithm to construct the wave function consisting of one configuration state function, which is suitable for the initial guess wave function in QPE-based FCI calculations of open-shell molecules, based on the addition theorem of angular momentum. The proposed quantum algorithm enables us to prepare the wave function consisting of an exponential number of Slater determinants only by a polynomial number of quantum operations.
authors: Department of Chemistry and Molecular Materials Science, Graduate School of Science, Osaka City University , 3-3-138 Sugimoto, Sumiyoshi-ku, Osaka 558-8585, Japan.
authors: Kenji
authors: K
authors: Sugisaki
authors: Department of Chemistry and Molecular Materials Science, Graduate School of Science, Osaka City University , 3-3-138 Sugimoto, Sumiyoshi-ku, Osaka 558-8585, Japan.
authors: Satoru
authors: S
authors: Yamamoto
authors: Department of Chemistry and Molecular Materials Science, Graduate School of Science, Osaka City University , 3-3-138 Sugimoto, Sumiyoshi-ku, Osaka 558-8585, Japan.
authors: Shigeaki
authors: S
authors: Nakazawa
authors: Department of Chemistry and Molecular Materials Science, Graduate School of Science, Osaka City University , 3-3-138 Sugimoto, Sumiyoshi-ku, Osaka 558-8585, Japan.
authors: Kazuo
authors: K
authors: Toyota
authors: Department of Chemistry and Molecular Materials Science, Graduate School of Science, Osaka City University , 3-3-138 Sugimoto, Sumiyoshi-ku, Osaka 558-8585, Japan.
authors: Kazunobu
authors: K
authors: Sato
authors: Department of Chemistry and Molecular Materials Science, Graduate School of Science, Osaka City University , 3-3-138 Sugimoto, Sumiyoshi-ku, Osaka 558-8585, Japan.
authors: Daisuke
authors: D
authors: Shiomi
authors: Department of Chemistry and Molecular Materials Science, Graduate School of Science, Osaka City University , 3-3-138 Sugimoto, Sumiyoshi-ku, Osaka 558-8585, Japan.
authors: Takeji
authors: T
authors: Takui