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Bulletin of the American Physical Society

I.I. Rabi Prize in Atomic, Molecular, and Optical Physics talk: Bringing together Chemistry and Physics with Ultracold Polar Molecules

Kang-Kuen Ni

Published May 28, 2019• 0 citations
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Quantum Computing of Computational Chemistry

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Modeling molecular dynamics (MD) using a comprehensive quantum framework has been a long-standing challenge in the field of computational chemistry. In this chapter, we give a general overview of the state-of-the-art in research related to the study of molecular dynamics by quantum computing, describe the theoretical methods developed to create molecular results such as potential energy (PEs), and discuss the applications of cold and ultracold molecules expected in the near future. Our discussion focuses on the specific scientific objectives that motivate most quantum computer revolutions. Furthermore, the research field of cold molecules brings together two of three main thrusts of modern atomic, molecular, and optical physics (AMO): the ultracold and the ultraprecise. It also brings among researchers from a variety of fields, including AMO physics, chemistry, quantum information science and quantum simulations, nuclear physics, and astrophysics.

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Universal relations for ultracold reactive molecules

Mingyuan He, Chenwei Lv, Hai‐Qing Lin +1 more

The realization of ultracold polar molecules in laboratories has pushed physics and chemistry to new realms. In particular, these polar molecules offer scientists unprecedented opportunities to explore chemical reactions in the ultracold regime where quantum effects become profound. However, a key question about how two-body losses depend on quantum correlations in interacting many-body systems remains open so far. Here, we present a number of universal relations that directly connect two-body losses to other physical observables, including the momentum distribution and density correlation functions. These relations, which are valid for arbitrary microscopic parameters, such as the particle number, the temperature, and the interaction strength, unfold the critical role of contacts, a fundamental quantity of dilute quantum systems, in determining the reaction rate of quantum reactive molecules in a many-body environment. Our work opens the door to an unexplored area intertwining quantum chemistry; atomic, molecular, and optical physics; and condensed matter physics.

arXiv:2005.07861•Science Advances•Dec 18, 2020•31 citations
Modeling molecular dynamics (MD) using a comprehensive quantum framework has been a long-standing challenge in the field of computational chemistry. In this chapter, we give a general overview of the state-of-the-art in research related to the study of molecular dynamics by quantum computing, describe the theoretical methods developed to create molecular results such as potential energy (PEs), and discuss the applications of cold and ultracold molecules expected in the near future. Our discussion focuses on the specific scientific objectives that motivate most quantum computer revolutions. Furthermore, the research field of cold molecules brings together two of three main thrusts of modern atomic, molecular, and optical physics (AMO): the ultracold and the ultraprecise. It also brings among researchers from a variety of fields, including AMO physics, chemistry, quantum information science and quantum simulations, nuclear physics, and astrophysics.
The realization of ultracold polar molecules in laboratories has pushed physics and chemistry to new realms. In particular, these polar molecules offer scientists unprecedented opportunities to explore chemical reactions in the ultracold regime where quantum effects become profound. However, a key question about how two-body losses depend on quantum correlations in interacting many-body systems remains open so far. Here, we present a number of universal relations that directly connect two-body losses to other physical observables, including the momentum distribution and density correlation functions. These relations, which are valid for arbitrary microscopic parameters, such as the particle number, the temperature, and the interaction strength, unfold the critical role of contacts, a fundamental quantity of dilute quantum systems, in determining the reaction rate of quantum reactive molecules in a many-body environment. Our work opens the door to an unexplored area intertwining quantum chemistry; atomic, molecular, and optical physics; and condensed matter physics.