US 11,735,291 B2
Quantum computing thermodynamic observables of a chemical system
Spencer Troy Stober, Bethlehem, PA (US); Stuart Maxwell Harwood, Jersey City, NJ (US); Don Greenberg, New York City, NY (US); Tanvi Pradeep Gujarati, San Jose, CA (US); Sarah Mostame, Scarsdale, NY (US); Sumathy Raman, Annandale, NJ (US); and Dimitar Vasilev Trenev, Sleepy Hollow, NY (US)
Assigned to INTERNATIONAL BUSINESS MACHINES CORPORATION, Armonk, NY (US); and EXXON MOBIL RESEARCH AND ENGINEERING COMPANY, Annandale, NJ (US)
Filed by International Business Machines Corporation, Armonk, NY (US); and EXXON MOBIL RESEARCH AND ENGINEERING COMPANY, Annandale, NJ (US)
Filed on Dec. 20, 2019, as Appl. No. 16/723,086.
Prior Publication US 2021/0193270 A1, Jun. 24, 2021
Int. Cl. G01N 33/48 (2006.01); G01N 33/50 (2006.01); G16C 10/00 (2019.01); G16C 20/20 (2019.01); G06F 17/11 (2006.01); G06N 10/00 (2022.01); G16C 20/10 (2019.01)
CPC G16C 10/00 (2019.02) [G06F 17/11 (2013.01); G06N 10/00 (2019.01); G16C 20/10 (2019.02); G16C 20/20 (2019.02)] 25 Claims
OG exemplary drawing
 
1. A system, comprising:
a memory that stores computer executable components; and
a processor, operably coupled to the memory, and that executes the computer executable components stored in the memory, wherein the computer executable components comprise:
a variational quantum eigensolver (VQE) component that executes a variational quantum eigensolver algorithm on a quantum computer to compute a potential energy surface of a molecule; and
an optimizer component that executes an optimization algorithm used in execution of the variational quantum eigensolver algorithm;
a potential energy component that fits a potential energy function to the potential energy surface of the molecule, wherein fitting the potential energy function comprises employing a potential energy loss function for a parameterized potential energy surface and using a plurality of VQE calculations across a range of bond lengths of the molecule, thereby fitting a set of parameters of the VQE calculations;
a vibrational mode component that computes an intramolecular vibrational mode of the molecule based on the potential energy surface fitted with the potential energy function; and
a partition component that computes a partition function based on the intramolecular vibrational mode.