Density Functional Theory Structure Relaxation Convergence Optimization
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Solution Overview
Problem
The existing techniques for structure relaxation calculations using density functional theory often result in increased processing times due to the repetitive calculations required to achieve convergence in electron density.
Innovation Solution
The proposed solution involves an information processing program that executes a structure relaxation calculation by repeatedly updating the electron density using density functional theory, with the program setting specific conditions for convergence, such as a variation rate of total electron energy, to reduce the number of iterations and thereby decrease processing time.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If density functional theory calculation is repeatedly executed to update electron density until convergence, then calculation accuracy is improved, but processing time increases
Solution Approach 1:
The patent applies partial action by using a coarse grid for initial electron density calculations and only refining to a fine grid when necessary. This allows the calculation to achieve sufficient accuracy with fewer iterations by performing less precise calculations initially and only increasing precision when the convergence criteria are not yet met, thereby reducing overall processing time while maintaining required accuracy.
Solution Approach 2:
The calculation process is segmented into multiple stages: initial coarse grid calculation, intermediate refinement stage, and final fine grid calculation. Each stage has different convergence criteria and grid resolutions, allowing the system to progress through calculation phases efficiently without performing full-precision calculations at every iteration, thus balancing accuracy requirements with processing time constraints.
2Stability of the object's composition
If structure relaxation calculation is executed multiple times to minimize total electron energy, then structural stability is improved, but calculation complexity increases
Solution Approach 1:
The patent performs preliminary structure relaxation calculations using a coarse grid and lower computational precision to obtain an approximate stable structure before executing the final high-precision calculation. This preliminary action brings the structure close to convergence, reducing the number of expensive fine-grid calculations needed and simplifying the overall computational process while still achieving the required structural stability.
Solution Approach 2:
The calculation parameters are dynamically adjusted during the structure relaxation process. The grid resolution, convergence criteria, and computational precision are adaptively changed based on the current state of electron density convergence and structural optimization progress, allowing the system to maintain computational efficiency while achieving stable molecular structures.
Data Source
AI summary
A non-transitory computer-readable recording medium stores an information processing program for causing a computer to execute a process including: executing a structure relaxation calculation in which a density functional theory calculation of repeatedly updating an electron density is executed a plurality of times such that the electron density is repeatedly updated until a first condition that represents that a variation rate of total electron energy based on the electron density updated last is equal to or lower than a first threshold value is satisfied in at least one time among the plurality of times in the structure relaxation calculation.