DFT Convergence Using Energy Ratio Criteria for Faster Iterations
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Solution Overview
Problem
Conventional density functional theory calculations are time-consuming due to increased iterations required for convergence, particularly when dealing with structures where electron density fluctuates minutely, leading to oscillation and prolonged processing times.
Innovation Solution
Implementing a convergence condition based on the difference ratio of total electron energy between the most-recently updated electron density and a representative value from the initial period, set as a threshold, to reduce iterations and enhance convergence accuracy.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Loss of time
If conventional density functional theory calculations are performed with standard convergence criteria, then calculation accuracy is maintained, but processing time increases significantly due to prolonged iterations
Solution Approach 1:
The patent changes the convergence criterion parameter from standard electron density difference thresholds to a energy-based difference ratio criterion. Specifically, it uses the ratio of energy difference to total energy as the convergence judge, which fundamentally alters how convergence is detected and allows earlier termination of iterations while maintaining accuracy.
Solution Approach 2:
The patent implements a feedback mechanism where the convergence judgment is continuously monitored during iterations using the energy difference ratio. The calculation terminates when the ratio falls below a predetermined threshold, providing real-time feedback that prevents unnecessary continued iterations and optimizes processing time.
2Reliability
If iterations are increased to ensure convergence in structures with electron density fluctuations, then convergence accuracy is improved, but processing time increases
Solution Approach 1:
The patent substitutes the mechanical iteration process with an energy-based convergence judgment mechanism. Instead of relying on fixed iteration counts or standard electron density thresholds, it uses the energy difference ratio as a more efficient convergence criterion that naturally adapts to structures with electron density fluctuations, reducing unnecessary iterations.
Solution Approach 2:
The patent changes the convergence criterion from electron density-based to energy-based parameters. By using the ratio of energy difference to total energy, it creates a more robust convergence judgment that handles fluctuating electron densities better, allowing accurate convergence detection without excessive iterations.
Data Source
AI summary
A computer-readable recording medium stores therein an information processing program that causes a computer to execute a process in a density functional theory calculation in which electron density is repeatedly updated. The process includes repeatedly updating the electron density until a first condition is satisfied, the first condition being that a difference ratio of a first value of a total electron energy to a second value of the total electron energy is not more than a first threshold, the first value of the total electron energy being based on a first value of the electron density updated most recently, and the second value of the total electron energy being based on a second value of the electron density updated in an initial period.