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Issue 28, 2019
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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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Abstract

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.

Graphical abstract: 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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Publication details

The article was received on 06 May 2019, accepted on 11 Jun 2019 and first published on 04 Jul 2019


Article type: Paper
DOI: 10.1039/C9CP02546D
Phys. Chem. Chem. Phys., 2019,21, 15356-15361
  • Open access: Creative Commons BY license
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    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

    K. Sugisaki, S. Nakazawa, K. Toyota, K. Sato, D. Shiomi and T. Takui, Phys. Chem. Chem. Phys., 2019, 21, 15356
    DOI: 10.1039/C9CP02546D

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