Quantum computing thermodynamic observables of a chemical system

Patent metadata

Field	Value
Publication number	US-11735291-B2
Application number	US-201916723086-A
Country	US
Kind code	B2
Filing date	Dec 20, 2019
Priority date	Dec 20, 2019
Publication date	Aug 22, 2023
Grant date	Aug 22, 2023

Abstract

Techniques regarding determining thermodynamic observables of a chemical system are provided. For example, one or more embodiments described herein can include a system, which can comprise a memory that can store computer executable components. The system can also include a processor, operably coupled to the memory, and that can execute the computer executable components stored in the memory. The computer executable components can include a potential energy component that can fit a potential energy function to a computed potential energy surface of a molecule. The computer executable components can also include a vibrational mode component that can compute an intramolecular vibrational mode of the molecule based on the potential energy surface fitted with the potential energy function. Also, the computer executable components can include a partition component that can compute a partition function based on the intramolecular vibrational mode.

First claim

What is claimed is:

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.

2. The system of claim 1 , wherein the variational quantum eigensolver component executes the variational quantum eigensolver algorithm based on a Born-Oppenheimer approximation.

3. The system of claim 1 , wherein the optimization algorithm further implements an adaptive termination process.

4. The system of claim 1 , wherein the potential energy function comprises a Morse potential function.

5. The system of claim 1 , further comprising:
an observables component that computes a thermodynamic observable of the molecule based on the partition function.

6. The system of claim 5 , wherein the thermodynamic observable is at least one member selected from the group consisting of entropy, internal energy, heat capacity, enthalpy, Gibbs free energy, constant volume heat capacity, constant pressure heat capacity, Helmholtz free energy, reaction rate, and a reaction equilibrium constant.

7. 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 device to compute a Born-Oppenheimer potential energy surface of a molecule; and
an optimizer component that executes an optimization algorithm used in the variational quantum eigensolver algorithm;
a computations component that computes a partition function based on the Born-Oppenheimer potential energy surface of the molecule, wherein the computations component utilizes a parameterized molecular potential energy function, thus mitigating inherent to the quantum device that executed the variational quantum eigensolver algorithm, wherein the parameterized molecular potential energy function comprises a potential energy loss function employed for a parameterized potential energy surface, and wherein the employment comprises 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.

8. The system of claim 7 , wherein the parameterized molecular potential energy function accounts for uneven spacing in vibrational energy levels in the molecule.

9. The system of claim 7 , wherein the optimization algorithm further implements an adaptive termination process.

10. The system of claim 7 , further comprising:
a vibrational mode component that computes an intramolecular vibrational mode based on the parameterized the molecular potential energy function; and
a partition component that computes the partition function based on the intramolecular vibrational mode.

11. The system of claim 7 , further comprising:
an observables component that computes a thermodynamic observable based on the partition function.

12. A computer-implemented method, comprising:
executing, by a system operably coupled to a processor, a variational quantum eigensolver (VQE) algorithm on a quantum computer to compute a potential energy surface of a molecule;
fitting, by the system, a potential energy function to the potential energy surface of the molecule, wherein the fitting 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;
computing, by the system, an intramolecular vibrational mode of the molecule based on the potential energy surface fitted with the potential energy function; and
computing, by the system, a partition function based on the intramolecular vibrational mode.

13. The computer-implemented method of claim 12 , wherein the variational quantum eigensolver algorithm computes the potential energy surface based on a Born-Oppenheimer approximation.

14. The computer-implemented method of claim 12 , wherein the optimization algorithm further implements an adaptive termination process.

15. The computer-implemented method of claim 12 , further comprising:
computing, by the system, a thermodynamic observable of the molecule based on the partition function.

16. The computer-implemented method of claim 15 , wherein the thermodynamic observable is at least one member selected from the group consisting of entropy, internal energy, enthalpy, Gibbs free energy, constant volume heat capacity, constant pressure heat capacity, Helmholtz free energy, reaction rate, and a reaction equilibrium constant.

17. A computer-implemented method, comprising:
executing, by a system operably coupled to a processor, a variational quantum eigensolver (VQE) algorithm on a quantum device to compute a Born-Oppenheimer potential energy surface of a molecule;
computing, by the system, a partition function based on the Born-Oppenheimer potential energy surface; and
utilizing, by the system, a parameterized molecular potential energy function to mitigate noise inherent to the quantum device that executed the variational quantum eigensolver algorithm, wherein the parameterized molecular potential energy function comprises a potential energy loss function employed for a parameterized potential energy surface, and wherein the utilization comprises 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.

18. The computer-implemented method of claim 17 , wherein the optimization algorithm further implements an adaptive termination process.

19. The computer-implemented method of claim 17 , further comprising:
computing, by the system, an intramolecular vibrational mode based on the parameterized molecular potential energy function; and
computing, by the system, the partition function based on the intramolecular vibrational mode.

20. The computer-implemented method of claim 17 , further comprising:
computing, by the system, a thermodynamic observable based on the partition function.

21. A computer program product for utilizing quantum computing to determine a thermodynamic observable, the computer program product comprising a non-transitory computer readable mediu

Assignees

• IBM
• Exxon Mobil Res And Engineering Company

Inventors

• Stober Spencer Troy
• Harwood Stuart Maxwell
• Greenberg Don
• Gujarati Tanvi Pradeep
• Mostame Sarah
• Raman Sumathy
• Trenev Dimitar Vasilev

Classifications

• G06N10/60

  Quantum algorithms, e.g. based on quantum optimisation, quantum Fourier or Hadamard transforms · CPC title

• G16C10/00 Primary

  Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like · CPC title

• G06F17/11

  for solving equations {, e.g. nonlinear equations, general mathematical optimization problems (optimization specially adapted for a specific administrative, business or logistic context G06Q10/04)} · CPC title

• G06N10/00

  Quantum computing, i.e. information processing based on quantum-mechanical phenomena · CPC title

• G16C20/10

  Analysis or design of chemical reactions, syntheses or processes · CPC title