Quantum chemistry on quantum computers: quantum simulations of the time evolution of wave functions under the S2 operator and determination of the spin quantum number S

文献情報

出版日 2019-07-04

DOI 10.1039/C9CP02546D

インパクトファクター 3.676

著者

Kenji Sugisaki, Shigeaki Nakazawa, Kazuo Toyota, Kazunobu Sato, Daisuke Shiomi

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要旨

Quantum computers have an enormous impact on quantum chemical calculations. Approaches to calculate the energies of atoms and molecules on quantum computers by utilizing quantum phase estimation (QPE) and the variational quantum eigensolver (VQE) have been well documented, and dozens of methodological improvements to decrease computational costs and to mitigate errors have been reported until recently. However, the possible methodological implementation of observables on quantum computers such as calculating the spin quantum numbers of arbitrary wave functions, which is a crucial issue in quantum chemistry, has been discussed less. Here, we propose a quantum circuit to simulate the time evolution of wave functions under an S2 operator, exp(−iS2t)|Ψ〉, and integrate it into the QPE circuit enabling us to determine the spin quantum number of the arbitrary wave functions. We demonstrate that the spin quantum numbers of up to three spins can be determined by only one qubit measurement in QPE.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Quantum chemistry on quantum computers: quantum simulations of the time evolution of wave functions under the S2 operator and determination of the spin quantum number S

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