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 a secondary quantization molecular Hamiltonian based on a target material molecular structure; traversing non-zero coefficient excitation terms in the molecular Hamiltonian, and screening an excitation operator conforming to the symmetry of a molecular point group as a target excitation operator; generating symmetric unitary
coupling cluster single-double excitation
simulation according to the target excitation operator; constructing a
quantum circuit based on the configuration; and determining the reaction activity of the target material molecule by using the
quantum circuit. According to the method, traditional manual symmetry analysis is avoided, professional knowledge is not needed, and the operation process is simplified. The method is systematized, easy to program and implement, high in universality and capable of being automatically expanded to any molecule, the design cost is remarkably reduced, and the
molecular energy level solving efficiency is improved.