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

doi:10.1002/qua.25176

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^*

^*Corresponding author for this work

School of Advanced Science and Engineering

Research output: Contribution to journal › Article › peer-review

21 Citations (Scopus)

Abstract

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 language	English
Pages (from-to)	1328-1336
Number of pages	9
Journal	International Journal of Quantum Chemistry
Volume	116
Issue number	18
DOIs	https://doi.org/10.1002/qua.25176
Publication status	Published - 2016 Sept 15

Keywords

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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10.1002/qua.25176

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abstract = "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.",

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AU - Višňák, Jakub

AU - Nishizawa, Hiroaki

AU - Nakai, Hiromi

AU - Pittner, Jiří

PY - 2016/9/15

Y1 - 2016/9/15

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AB - 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.

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KW - nuclear orbital plus molecular orbital method

KW - phase estimation

KW - quantum computing

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

Abstract

Keywords

ASJC Scopus subject areas

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