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Mapping quantum chemical dynamics problems onto spin-lattice quantum simulators
Date
April 7, 2021
The accurate computational determination of properties of chemical, materials, biological, and atmospheric systems has critical impact on a wide range of health and environmental problems, but is deeply limited by the steep computational scaling of quantum-mechanical methods. The complexity of quantum-chemical studies arises from (i) the correlated treatment of electrons that has high-degree polynomial computational cost with system size, (ii) the effect of nuclear dynamics and molecular flexibility, which needs an exponential number of electronic structure calculations for the potential surface acting on the nuclei, and (iii) the quantum-mechanical evolution of nuclear degrees of freedom, as needed in hydrogen-transfer problems, which requires an additional exponential cost. Together these represent a grand challenge to modern computational chemistry. Here we show that the final component -- exponentially scaling quantum dynamics of nuclei on a Born-Oppenheimer surface -- may be efficiently time-evolved by mapping it to a spin-lattice quantum simulator. Using a pre-computed Hamiltonian that describes quantum nuclear dynamics, we directly determine the local fields and spin-spin couplings needed to control Ising-type spin-lattice dynamics which emulate the time evolution of the molecular system. The map is demonstrated for a short-strong hydrogen bonded system of significance in a wide range of chemical problems.
Despite ubiquitous applications of chemical dynamics simulations, the rendered computational cost grows exponentially with the degrees of freedom of a chemical system, limiting a classical computer to only specific chemical systems…
The accurate computational study of chemical, biological, and atmospheric processes has a critical impact on a wide range of health and environmental problems…
The accurate computational study of chemical, biological, and atmospheric processes has a critical impact on a wide range of health and environmental problems…