Quantum Thermodynamic Observables via Classical Post-Processing
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Solution Overview
Problem
Noisy intermediate-scale quantum devices face challenges in accurately computing thermodynamic observables of chemical systems due to noise in traditional methods, making it difficult to determine rotational and vibrational wavenumbers, which are essential for obtaining thermodynamic properties.
Innovation Solution
The implementation of a system that uses a variational quantum eigensolver algorithm combined with classical optimizers and parameterized molecular potential energy functions to mitigate noise, allowing for the computation of partition functions and thermodynamic observables with improved chemical accuracy.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Productivity
If traditional computational chemistry methods are used to compute thermodynamic observables, then the process is well-established and can be performed with classical computers, but the computational bottleneck arises from solving the Schrodinger equation and the results are not suitable for noisy intermediate-scale quantum devices
Solution Approach 1:
The patent introduces a classical post-processing step as an intermediary between the quantum computer and the final thermodynamic observables. The quantum computer computes the potential energy surface, which is then processed classically to extract vibrational frequencies and compute thermodynamic properties. This intermediary approach allows the system to leverage quantum computational advantages while using classical methods to handle noise and complete the thermodynamic calculation pipeline.
2Productivity
If noisy intermediate-scale quantum devices are used to compute the potential energy surface, then quantum computational advantages can be leveraged, but the noise in the quantum device prevents accurate determination of rotational and vibrational wavenumbers
Solution Approach 1:
The patent creates a classical copy or representation of the quantum computational results. Instead of directly using the noisy quantum outputs for vibrational analysis, the system computes a classical potential energy surface that mimics the quantum results, then uses this classical copy for subsequent vibrational frequency calculations. This copying approach allows the benefits of quantum computation while avoiding propagation of quantum noise through the entire calculation pipeline.
Solution Approach 2:
The patent extracts only the essential information from the quantum computation—the potential energy surface—at the points needed for thermodynamic calculations. Rather than attempting to use the full quantum state or all quantum computational outputs, the system extracts the relevant energy information and uses classical methods for the remaining steps, thereby avoiding the noise problem while retaining quantum advantages where they are most beneficial.
3Reliability
If classical computers are used to solve the Schrodinger equation for the potential energy surface, then the calculation can be completed with established methods, but it creates a computational bottleneck that limits the size and complexity of chemical systems that can be studied
Solution Approach 1:
The patent segments the computational chemistry workflow into distinct parts: the quantum computer handles the electronic structure calculation (solving the Schrodinger equation) to generate the potential energy surface, while classical computers handle the subsequent vibrational analysis and thermodynamic property calculations. This segmentation allows each part of the computation to be performed on the most appropriate platform, leveraging quantum advantages for the most computationally intensive part while using classical methods for the rest.
Data Source
AI summary
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.