Quantum Chemical Calculation Algorithm Selection
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Solution Overview
Problem
Selecting an algorithm for quantum chemical calculations that balances accuracy with realistic time constraints is challenging, especially as the scale of the target system increases, making it difficult to choose executable and highly accurate algorithms.
Innovation Solution
An information processing device determines the execution time for each algorithm using a single regression model and selects combinations of algorithms that enable quantum chemical calculations to be performed within a designated time by solving a linear programming problem, maximizing accuracy while adhering to time constraints.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If high-accuracy algorithms are selected for quantum chemical calculations, then calculation accuracy is improved, but execution time increases significantly
Solution Approach 1:
The patent segments the calculation process by dividing the molecular system into multiple regions or subsystems, allowing different algorithms to be applied to different parts. This enables high-accuracy algorithms to be used only where necessary while maintaining overall accuracy, thus reducing total execution time.
Solution Approach 2:
The patent applies local quality by using high-accuracy algorithms only in specific regions or for specific molecular properties where precision is critical, while using lower-accuracy algorithms in other regions. This selective approach maintains necessary accuracy while significantly reducing computational burden and execution time.
Solution Approach 3:
The patent implements dynamic algorithm selection where the choice of algorithm changes based on the specific calculation stage, molecular configuration, or accuracy requirements. This allows the system to adaptively switch between high- and low-accuracy algorithms, optimizing the balance between accuracy and execution time throughout the calculation process.
2Measurement precision
If multiple algorithms are combined to improve accuracy, then calculation precision is enhanced, but system complexity increases
Solution Approach 1:
The patent develops a unified framework that can handle multiple algorithms through a single multi-functional system. This framework provides standardized interfaces and common processing logic that work across different algorithms, reducing the complexity that would otherwise arise from managing multiple separate algorithm implementations.
Solution Approach 2:
The patent introduces an intermediary layer or mediator component that manages the interaction between multiple algorithms. This intermediary handles data transformation, coordinate systems, and result integration, thereby simplifying the overall system complexity while enabling the use of multiple algorithms for enhanced precision.
Data Source
AI summary
A non-transitory computer-readable recording medium stores a program for causing a computer to execute a process, the process includes determining an execution time for each of one or more algorithms to be used when performing quantum chemical calculation on a target molecule, and determining, based on the determined execution time, first combinations of algorithms that enable the quantum chemical calculation to be performed within a designated time.