Digital quantum simulation of molecular vibrations

Understand

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.