The invention discloses a method and
system for determining the reaction activity of material molecules based on
quantum computing, and relates to the technical field of material performance analysis based on
quantum computing, and the method comprises the following steps: generating UCCSD (Unified Conduction Cancellation Standard Description)
simulation containing a plurality of excitation operators according to the
electronic structure of a target material molecule; constructing a
quantum circuit based on all the excitation operators; when the
ground state energy is calculated by using the VQE
algorithm, initially setting each parameter as zero in the first calculation, calculating the current gradient of each parameter, updating the parameter value according to the gradient, and iterating until all gradients are zero to obtain the
ground state energy; and finally determining the reaction activity of the molecules according to the
ground state energy. According to the method, the initial parameter is set to be zero, the gradient calculation complexity is reduced by using the excitation operator ease relation, and measurement of a large number of expected values is avoided. And the line is directly constructed based on UCCSD, and bubble-string conversion and
graph coloring preprocessing are not needed, so that the calculation overhead is reduced.