Quantum chemistry beyond Born–Oppenheimer approximation on a quantum computer: A simulated phase estimation study

Libor Veis, Jakub Višňák, Hiroaki Nishizawa, Hiromi Nakai, Jiří Pittner

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    3 Citations (Scopus)


    We present an efficient quantum algorithm for beyond-Born–Oppenheimer molecular energy computations. Our approach combines the quantum full configuration interaction method with the nuclear orbital plus molecular orbital method. We give the details of the algorithm and demonstrate its performance by classical simulations. Two isotopomers of the hydrogen molecule (H2, HT) were chosen as representative examples and calculations of the lowest rotationless vibrational transition energies were simulated.

    Original languageEnglish
    Pages (from-to)1328-1336
    Number of pages9
    JournalInternational Journal of Quantum Chemistry
    Issue number18
    Publication statusPublished - 2016 Sep 15



    • Born-Oppenheimer approximation
    • nuclear orbital plus molecular orbital method
    • phase estimation
    • quantum computing

    ASJC Scopus subject areas

    • Atomic and Molecular Physics, and Optics
    • Condensed Matter Physics
    • Physical and Theoretical Chemistry

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