US 11,942,192 B2
Density-functional theory determinations using a quantum computing system
Ivano Tavernelli, Zurich (CH); Panagiotis Barkoutsos, Zurich (CH); Pauline Ollitrault, Zurich (CH); and Max Rossmannek, Zurich (CH)
Assigned to INTERNATIONAL BUSINESS MACHINES CORPORATION, Armonk, NY (US)
Filed by International Business Machines Corporation, Armonk, NY (US)
Filed on Jul. 13, 2020, as Appl. No. 16/927,533.
Prior Publication US 2022/0012382 A1, Jan. 13, 2022
Int. Cl. G01N 33/48 (2006.01); G01N 33/50 (2006.01); G06N 10/00 (2022.01); G16C 10/00 (2019.01); G16C 20/50 (2019.01)
CPC G16C 20/50 (2019.02) [G06N 10/00 (2019.01); G16C 10/00 (2019.02)] 25 Claims
OG exemplary drawing
 
1. A circuit, comprising:
a classical computing processor that generates 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; and
a quantum computing processor that updates the density-functional theory determination by inputting a quantum density into the density-functional theory determination generated by the classical computing processor, wherein the quantum density is based on long-range contributions of unfrozen electrons of the molecular system, and wherein the classical computing processor is operatively coupled to the quantum computing processor.