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 |
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.
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