| 查看: 248 | 回复: 0 | ||
芊芊草^-^银虫 (小有名气)
|
[求助]
文献理解问题
|
|
文献中看到这样的描述 1、“For the f-elements La, f-orbital was treated as valence orbital in the parameterized pseudopotentials and the standard version was selected, whereas the semi-core p-states and s-states were treated as valence states, and hence the La 5s25p65d16s2 states were treated as fully relaxed valence state. 2、“The standard PAW pseudo-potential of O was used and the O 2s22p4 states were treated as fully relaxed valence state. 对于1的问题，La的f轨道不是没有电子吗，怎么还被成为“f-elements La”？文献中这样的描述算是对La考虑自选极化了吗?这样的描述在castep中应当怎么设置呢？ 对于问题2应该在castep中怎么设置呢？ 小女才疏学浅，还望各位前辈多多指教，谢谢了！ |
回复此楼» 猜你喜欢
【长期招聘】复旦大学 AI 制药实验室 博士后招聘
已经有11人回复
-
2027博士申请-临床检验诊断学、病原生物学、微生物方向
已经有5人回复
-
各位基础老师们，看完中央《从严治党》的决定后，对学术界更加有信心了吧
已经有4人回复
