  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.
Together these represent a grand challenge to modern computational chemistry.
Here we provide an approximate algorithm that allows the quantum dynamical
time-evolution of nuclei on a Born-Oppenheimer surface by mapping these 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 range of chemical
problems.
