基于紧束缚密度泛函方法水模型的优化

Abstract

Abstract: The parameters of the water model of the self-consistent charge density\|functional tight\|binding (SCC-DFTB) method were optimized by using the iterative Boltzmann inversion method. The results show that the modified water model by iterative Boltzmann inversion method can better agree with the experimental results, and the diffusion coefficient of water molecules is closer to the experimental value.

Key words: molecular dynamics simulation, water model, density-functional tight-binding method

CLC Number:

O411

WANG Qin, SUN Yanbo. Optimization of Water Model Based on Density\|Functional Tight-Binding Method[J].Journal of Jilin University Science Edition, 2017, 55(06): 1565-1568.

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Optimization of Water Model Based on Density\|Functional Tight-Binding Method

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