用fhi98md研究冰的性质  

Investigating of the properties of ice with the package fhi98md

作　　者：骆军委[1] 周能峰[1] 盛正卯[1] 

机构地区：[1]浙江大学物理系,浙江杭州310028

出　　处：《浙江师大学报（自然科学版）》2000年第4期395-397,共3页Journal of Zhejiang Normal University(Natoral Sciences)

摘　　要：利用 fhi98md计算了冰的不同温度和不同赝势模型下的晶胞电子基态 ,分别求得系统的静态能量和电子的空间分布 ;对冰的结构弛豫进行了优化并计算了冰的能带结构 .The electron ground states of super cell as well as the static energy of the system and the electronic charge density were calculated at different temperature with different pseudopotential models by the package fhi98md. The structure relaxation of ice was optimized and the band structure of ice was given \{also\}.

关 键 词：分子动力学 电子基态 能带结构 水分析 

分 类 号：O641[理学—物理化学]