基于紧束缚密度泛函方法水模型的优化

吉林大学学报(理学版)

基于紧束缚密度泛函方法水模型的优化

王钦, 孙延波

吉林大学理论化学研究所, 长春130021

收稿日期:2016-09-05 出版日期:2017-11-26 发布日期:2017-11-29
通讯作者: 孙延波 E-mail:syb@jlu.edu.cn

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

WANG Qin, SUN Yanbo

Institute of Theoretical Chemistry, Jilin University, Changchun 130021, China

Received:2016-09-05 Online:2017-11-26 Published:2017-11-29
Contact: SUN Yanbo E-mail:syb@jlu.edu.cn

摘要/Abstract

摘要： 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.

关键词: 紧束缚密度泛函方法, 分子动力学模拟, 水模型

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

中图分类号:

O411

王钦, 孙延波. 基于紧束缚密度泛函方法水模型的优化[J]. 吉林大学学报(理学版), 2017, 55(06): 1565-1568.

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.