基于紧束缚密度泛函方法水模型的优化

摘要

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.%利用Boltzmann反演迭代方法,对电荷自洽的紧束缚密度泛函(SCC-DFTB)方法中水模型参数进行优化.结果表明:经Boltzmann反演迭代方法修正后的水模型可更好地吻合实验结果;水分子的扩散系数更接近实验值.