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

研究成果: Article査読

11 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)1328-1336
ページ数9
ジャーナルInternational Journal of Quantum Chemistry
116
18
DOI
出版ステータスPublished - 2016 9 15

ASJC Scopus subject areas

  • 原子分子物理学および光学
  • 凝縮系物理学
  • 物理化学および理論化学

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