密度泛函理论中的界限研究  

Studies on the Bounds of Density Functions in DFT

作　　者：李国宝[1] 迟绍明[1] 方芳[1] 田国才[1] 陶建民[1] 

机构地区：[1]云南师范大学化学化工学院,云南昆明650092

出　　处：《云南化工》2003年第3期24-27,共4页Yunnan Chemical Technology

基　　金：国家自然科学基金项目 ( 2 9763 0 0 2 );云南省自然科学基金项目 ( 2 0 0 2B0 0 3 2M )

摘　　要：自从密度泛函理论建立以来 ,已被广泛成功地用来处理原子、分子和晶体的结构 ,然而严格的能量泛函至今还没有建立 ,因此密度泛函理论中的界限研究就成为一种重要的研究方法 ,通过对界限的研究 ,为寻找近似泛函和严格的泛函指明方向。本文简要介绍密度泛函理论的基础和近几年作者在密度泛函理论中的界限研究所取得的进展。Density functional theory was widely and successfully used in atoms, molecules, crystals and etc. However, the exact forms of energy function were not established. So studies on the bounds of density functions were very interesting and important ways in Density Functional Theory, which may help to establish the approximate and rigorous forms of energy function. In this paper, the foundation of DFT and the progress we achieved in studies on the bounds for density functions in DFT were briefly introduced.

关 键 词：密度泛函理论 界限 研究进展 ThomasFermi方法 原子 分子 晶体 

分 类 号：O641.12[理学—物理化学]