CHEMICAL-BOND AS A TEST OF DENSITY-GRADIENT EXPANSIONS FOR KINETIC AND EXCHANGE ENERGIES

被引:21
作者
PERDEW, JP
LEVY, M
PAINTER, GS
WEI, SQ
LAGOWSKI, JB
机构
[1] TULANE UNIV, QUANTUM THEORY GRP, NEW ORLEANS, LA 70118 USA
[2] TULANE UNIV, DEPT CHEM, NEW ORLEANS, LA 70118 USA
[3] OAK RIDGE NATL LAB, DIV MET & CERAM, OAK RIDGE, TN 37831 USA
[4] UNIV TORONTO, DEPT PHYS, TORONTO M5S 1A7, ONTARIO, CANADA
来源
PHYSICAL REVIEW B | 1988年 / 37卷 / 02期
关键词
D O I
10.1103/PhysRevB.37.838
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
引用
收藏
页码:838 / 843
页数:6
相关论文
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