Algorithms for Quantum Computing: Quantum dynamics and electronic structure
71 Mapping quantum chemical dynamics problems to spin-lattice simulators
Debadrita Saha, Srinivasan S. Iyengar, Philip Richerme, Jeremy M. Smith, and Amr Sabry, J. Chem. Theory and Comput. Articles ASAP. (2021). DOI: https://doi.org/10.1021/acs.jctc.1c00688
Summary: The accurate computational determination of chemical, materials, biological, and atmospheric properties has critical impact on a wide range of health and environmental problems, but is deeply limited by the computational scaling of quantum-mechanical methods. The complexity of quantum-chemical studies arises from the steep algebraic scaling of electron correlation methods, and the exponential scaling in studying nuclear dynamics and molecular flexibility. To date, efforts to apply quantum hardware to such quantum chemistry problems have focused primarily on electron correlation. Here, we provide a framework which allows for the solution of quantum chemical nuclear dynamics by mapping these to quantum spin-lattice simulators.
37 Analysis of Hydrogen Tunneling in an Enzyme Active Site Using von Neumann Measurements
I. Sumner and S. S. Iyengar, "Analysis of Hydrogen Tunneling in an Enzyme Active Site Using von Neumann Measurements" Journal of Chemical Theory and Computation 6 , 1698 (2010).