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 numerous algorithms exist for 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 talk, 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.

报告人简介：Dr. Xiao Yuan received his Bachelor in theoretical physics (major) and computer science (minor) from Peking University in 2012. He received his Ph.D. degrees in Physics from Tsinghua University in 2017.  From 2017, Xiao conducted research as a postdoctoral fellow at University of Oxford. Xiao’s research interests span the wide spectrum of quantum information science, from fundamental quantum information to algorithms for near-term quantum computers. He predominantly worked on theoretical aspects of quantum information; specifically, measuring and quantifying ‘quantumness’, random number generation and self-testing quantum information. His current research is focused on pragmatic approaches to quantum computing; particularly algorithms for simulation and machine learning on near-future quantum computers. Xiao’s research explored the interconnectedness of these seemingly disparate topics, and ways to realize them experimentally.