Patent ID: 11942192
Assignee: INTERNATIONAL BUSINESS MACHINES CORPORATION
Field: Computer technology (Electrical engineering)
Classification: CPC G | IPC G

Claim 17:
18. A computer-implemented method, comprising:
employing, by a device operatively coupled to a processor, a classical computing processor to implement a density-functional theory determination based on input data associated with a molecular system, comprising:
determining inactive long-range contributions of frozen electrons of the molecular system to the density-functional theory determination, and
determining inactive short-range contributions of the frozen electrons to the density-functional theory determination;

employing, by the device, a quantum computing processor to update the density-functional theory determination, resulting in an updated density-functional theory determination, wherein the quantum density is based on long-range contributions of unfrozen electrons of the molecular system; and
employing, by the device, the classical computing processor to optimize the updated density-functional theory determination based on iterative density-functional theory-based embedding for quantum computing determinations.