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https://dx.doi.org/10.48550/ar...
Article . 2019
License: arXiv Non-Exclusive Distribution
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Quantum chemistry on quantum annealers

Authors: Genin, Scott N.; Ryabinkin, Ilya G.; Izmaylov, Artur F.;

Quantum chemistry on quantum annealers

Abstract

Quantum chemistry calculations for small molecules on quantum hardware have been demonstrated to date only on universal-gate quantum computers, not quantum annealers. The latter devices are limited to finding the lowest eigenstate of the Ising Hamiltonian whereas the electronic Hamiltonian could not be mapped to the Ising form without exponential growth of the Ising Hamiltonian with the size of the system [J. Phys. Chem. B 122, 3384 (2018)]. Here we propose a novel mixed discrete-continuous optimization algorithm, which finds the lowest eigenstate of the qubit coupled cluster (QCC) method using a quantum annealer for solving a discrete part of the problem. The QCC method is a potentially exact approach for constructing the electronic wave function in the qubit space. Therefore, our methodology allows for systematically improvable quantum chemistry calculations using quantum annealears. We illustrate capabilities of our approach by calculating QCC ground electronic states for the LiH, H$_2$O, and C$_6$H$_6$ molecules. C$_6$H$_6$ calculations involve 36 qubits and are the largest quantum chemistry calculations made on a quantum annealer (the D-Wave 2000Q system) to date. Our findings opens up a new perspective for use quantum annealers in high-throughput material discovery.

10 pages, 5 figures

Keywords

Chemical Physics (physics.chem-ph), Quantum Physics, Physics - Chemical Physics, FOS: Physical sciences, Quantum Physics (quant-ph)

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
1
Average
Average
Average
Green