Quantum Molecular Energy Computation Iteration Limiting
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Solution Overview
Problem
Existing quantum chemical computation algorithms face a trade-off between accuracy and execution time, with algorithms like VQE providing accurate molecular energy calculations but requiring long execution times, which may not be feasible within specified time limits.
Innovation Solution
A method is implemented where a computer program computes the estimated execution time and number of iterations for each interatomic distance, determines a limited number of iterations based on a specified time limit, and then computes the molecular energy using the first algorithm, balancing accuracy and time efficiency.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If quantum chemical computation algorithms like VQE are used to compute molecular energy, then accuracy is improved, but execution time increases
Solution Approach 1:
The patent segments the computation process by dividing interatomic distances into multiple ranges and applying different iteration strategies to each range. Shorter distances use more iterations for higher accuracy, while longer distances use fewer iterations, thus resolving the contradiction between accuracy and execution time through spatial segmentation of the computational domain
Solution Approach 2:
The patent applies local quality by using different computation parameters (number of iterations) for different regions of interatomic distances. The algorithm dynamically adjusts the number of iterations based on the specific distance range being computed, ensuring high accuracy where needed (short distances) while reducing computational overhead where less precision is critical (long distances)
2Measurement precision
If the number of iterations is increased to improve accuracy, then molecular energy computation precision is improved, but productivity decreases
Solution Approach 1:
The patent implements dynamics by making the number of iterations a dynamic parameter that automatically adjusts based on the interatomic distance being computed. The algorithm uses a predetermined rule set that dynamically selects iteration counts from different ranges, allowing the system to adapt computation intensity to the specific computational task, thereby balancing precision and productivity
Data Source
AI summary
An information processing apparatus computes, based on molecular information, for each of a plurality of interatomic distances, an estimated execution time and an estimated number of iterations of an algorithm that computes a molecular energy by using quantum circuit data. The information processing apparatus determines a limited number of iterations for each of the plurality of interatomic distances, based on a time limit and based on the estimated execution time and the estimated number of iterations. The information processing apparatus computes the molecular energy for each of the plurality of interatomic distances based on the limited number of iterations, by executing the algorithm.