Calculation of Molecular Vibrational Spectra on a Quantum Annealer

Teplukhin, Alexander; Kendrick, Brian K.; Babikov, Dmitri

doi:10.1021/acs.jctc.9b00402

Title: Calculation of Molecular Vibrational Spectra on a Quantum Annealer

Journal Article · Wed Jul 17 00:00:00 EDT 2019 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.9b00402· OSTI ID:1545969

^[1]; Kendrick, Brian K. ^[1];

^[2]

Theoretical Division (T-1, MS B221), Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States
Department of Chemistry, Marquette University, Milwaukee, Wisconsin 53021, United States

Until recently molecular energy calculations using quantum computing hardware have been limited to gate-based quantum computers. In this paper, a new methodology is presented to calculate the vibrational spectrum of a molecule on a quantum annealer. The key idea of the method is a mapping of the ground state variational problem onto an Ising or quadratic unconstrained binary optimization (QUBO) problem by expressing the expansion coefficients using spins or qubits. The algorithm is general and represents a new revolutionary approach for solving the real symmetric eigenvalue problem on a quantum annealer. The method is applied to two chemically important molecules: O₂ (oxygen) and O₃ (ozone). The lowest two vibrational states of these molecules are computed using both a hardware quantum annealer and a software based classical annealer. Extension of the algorithm to higher dimensions is explicitly demonstrated for an N-dimensional harmonic oscillator (N ≤ 5). The algorithm scales exponentially with dimensionality if a direct product basis is used but will exhibit polynomial scaling for a nondirect product basis.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: 20170221ER; 89233218CNA000001

OSTI ID:: 1545969

Alternate ID(s):: OSTI ID: 1558208

Report Number(s):: LA-UR-18-29586

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Vol. 15 Journal Issue: 8; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 20 works

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Inorganic and Physical Chemistry
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