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Digital quantum simulation of molecular vibrations.

ABSTRACT: Molecular vibrations underpin important phenomena such as spectral properties, energy transfer, and molecular bonding. However, obtaining a detailed understanding of the vibrational structure of even small molecules is computationally expensive. While several algorithms exist for efficiently solving the electronic structure problem on a quantum computer, there has been comparatively little attention devoted to solving the vibrational structure problem with quantum hardware. In this work, we discuss the use of quantum algorithms for investigating both the static and dynamic vibrational properties of molecules. We introduce a physically motivated unitary vibrational coupled cluster ansatz, which also makes our method accessible to noisy, near-term quantum hardware. We numerically test our proposals for the water and sulfur dioxide molecules.

SUBMITTER: McArdle S

PROVIDER: S-EPMC6568047 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature

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Digital quantum simulation of molecular vibrations.

McArdle Sam S Mayorov Alexander A Shan Xiao X Benjamin Simon S Yuan Xiao X

Chemical science 20190425 22

Molecular vibrations underpin important phenomena such as spectral properties, energy transfer, and molecular bonding. However, obtaining a detailed understanding of the vibrational structure of even small molecules is computationally expensive. While several algorithms exist for efficiently solving the electronic structure problem on a quantum computer, there has been comparatively little attention devoted to solving the vibrational structure problem with quantum hardware. In this work, we disc ...[more]

PMID: 31293758

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