A search method for the minimum value of complex functions based on constrained regular patterns
A complex function, minimum value technology, applied in the field of fast complex function minimum value search, can solve problems such as reduced prediction ability, and achieve the effect of complete reaction channel, small change of single-step structure, and easy operation.
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Embodiment 1
[0048] C 4 h 6 Conformational changes of molecules under weathering. Using the first-principle density functional theory to describe the potential energy surface, a total of 30,000 steps were optimized (the number of times to calculate energy and force). The Monte Carlo temperature is set to 1000 Kelvin, ds is set to 0.4, and the upper limit of the number of NGs is 15. As a result, 13 different chemical substances were found in 151 Monte Carlo steps.
Embodiment 2
[0050] C 4 h 6 Conformational changes of molecules under weathering. Using the first-principle density functional theory to describe the potential energy surface, a total of 30,000 steps were optimized (the number of times to calculate energy and force). The Monte Carlo temperature is set to 1000 Kelvin, ds is set to 0.1, and the upper limit of the number of NGs is 45. Results In 94 Monte Carlo steps, 4 different chemical substances were found. Among them, the most stable reaction channels for the mutual transformation between the three species are as follows: figure 2 shown.
Embodiment 3
[0052] The potential energy surface is described by the Lenard-Jones potential function, and the energy minima of the system from 5 atoms to 100 atoms are studied. Its specific function form is: . The number of Monte Carlo steps is limited to 5000. The Monte Carlo temperature is set to 9000 Kelvin, ds is set to 0.6, and the upper limit of the number of NGs is 15. The results of comparing the search efficiency with the BH method are as follows: image 3 As shown, it can be seen from the comparison in the figure that the optimization efficiency of the present invention is obviously better than that of the BH method.
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