Hybrid quantum-classical computing system for simulation of chemical systems using a chemically aware state-preparation strategy

A method for using a hybrid quantum-classical computing system to implement a simulation of a chemical system, wherein the hybrid quantum-classical computing system comprises a classical computing component coupled to a quantum computing component, wherein the method comprises:

• (i) determining characterizing parameters that describe the chemical system, wherein the characterizing parameters are at least partially based on a chemical structure of the chemical system;
• (ii) generating an operator representation of the chemical system, including single electron excitation operators and double electron excitation operators;
• and
• (iii) reconfiguring an order of occurrence of the single electron excitation operators and the double electron excitation operators in the operator representation as a function of the characterizing parameters, such that the simulation is executable with a lower count of two-qubit quantum gates used in at least one quantum circuit executable on the quantum computing component that is used to implement the simulation.

A computer program product comprising at least one non-transitory computer-readable medium storing executable instructions, the executable instructions configured to, when executed by a hybrid quantum-classical computing system, cause the hybrid quantum-classical computing system to perform:

• (i) determining characterizing parameters that describe the chemical system, wherein the characterizing parameters are at least partially based on a chemical structure of the chemical system;
• (ii) generating an operator representation of the chemical system, including single electron excitation operators and double electron excitation operators;
• and
• (iii) reconfiguring an order of occurrence of the single electron excitation operators and the double electron excitation operators in the operator representation as a function of the characterizing parameters, such that the simulation is executable with a lower count of two-qubit quantum gates used in at least one quantum circuit executable on the quantum computing component that is used to implement the simulation.