Calculation of Molecular Vibrational Spectra on a Quantum Annealer

Authors

Alexander Teplukhin, Los Alamos National LaboratoryFollow
Brian K. Kendrick, Los Alamos National Laboratory
Dmitri Babikov, Marquette UniversityFollow

Document Type

Article

Language

eng

Publication Date

7-17-2019

Publisher

American Chemical Society

Source Publication

Journal of Chemical Theory and Computation

Source ISSN

1549-9618

Abstract

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 -dimensional harmonic oscillator (N ≤ 5). The algorithm scales exponentially with N-dimensionality if a direct product basis is used but will exhibit polynomial scaling for a nondirect product basis.

Comments

Accepted version. Journal of Chemical Theory and Computation, Vol. 15, No. 8 (July 17, 2019): 4555-4563. DOI. © 2019 American Chemical Society. Used with permission.

Recommended Citation

Teplukhin, Alexander; Kendrick, Brian K.; and Babikov, Dmitri, "Calculation of Molecular Vibrational Spectra on a Quantum Annealer" (2019). Chemistry Faculty Research and Publications. 996.
https://epublications.marquette.edu/chem_fac/996