吉林大学学报（理学版）2017，Vol.55Issue(6)：1565-1568,4.DOI:10.13413/j.cnki.jdxblxb.2017.06.40
基于紧束缚密度泛函方法水模型的优化
Optimization of Water Model Based on Density-Functional Tight-Binding Method
摘要
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.关键词
紧束缚密度泛函方法/水模型/分子动力学模拟Key words
density-functional tight-binding method/water model/molecular dynamics simulation分类
数理科学引用本文复制引用
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(6):1565-1568,4.基金项目
吉林省产业技术研究与开发项目(批准号:JF2012C022-4). （批准号:JF2012C022-4）
