摘要
密度泛函理论是模拟纳米材料结构的有效方法 ,其主要工具是 Kohn- Sham(K- S)方程。文中利用N.Argamam与 G.Makov(2 0 0 0 )的思想来处理该方程 。
Density functional theory is one of the effective methods for the simulation calculations of the structure of nanometerials, and the Kahn-Sham(K-S) equaiton is the main tool for it. In this paper, we use N.Argaman and G Makov′s ideal to treat K-S equation and adopt it to find the structured properties formalas of nanomaterials, then apply the corrected functional to treat it.
出处
《高分子材料科学与工程》
EI
CAS
CSCD
北大核心
2003年第4期10-12,17,共4页
Polymer Materials Science & Engineering
