ORBITAL FORCES IN THE DENSITY-FUNCTIONAL FORMALISM - APPLICATION TO THE COPPER DIMER

被引:41
作者
AVERILL, FW [1 ]
PAINTER, GS [1 ]
机构
[1] OAK RIDGE NATL LAB,DIV MET & CERAM,OAK RIDGE,TN 37831
来源
PHYSICAL REVIEW B | 1985年 / 32卷 / 04期
关键词
D O I
10.1103/PhysRevB.32.2141
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
引用
收藏
页码:2141 / 2148
页数:8
相关论文
共 19 条
[1]   VIRIAL-THEOREM IN THE DENSITY-FUNCTIONAL FORMALISM - FORCES IN H-2 [J].
AVERILL, FW ;
PAINTER, GS .
PHYSICAL REVIEW B, 1981, 24 (12) :6795-6800
[2]  
AVERILL FW, UNPUB
[3]   SIMULTANEOUS RELAXATION OF NUCLEAR GEOMETRIES AND ELECTRIC CHARGE-DENSITIES IN ELECTRONIC-STRUCTURE THEORIES [J].
BENDT, P ;
ZUNGER, A .
PHYSICAL REVIEW LETTERS, 1983, 50 (21) :1684-1688
[4]  
CALLAWAY J, 1984, SOLID STATE PHYS, V38, P135
[5]  
FOGARASI G, 1984, ANNU REV PHYS CHEM, V35, P191
[6]   FORCE CALCULATIONS IN THE DENSITY FUNCTIONAL FORMALISM [J].
HARRIS, J ;
JONES, RO ;
MULLER, JE .
JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (08) :3904-3908
[7]  
Herzberg G., 1979, IV. Constants of Diatomic Molecules, DOI [DOI 10.1007/978-1-4757-0961-2, 10.1007/978-1-4757-0961-2_2, DOI 10.1007/978-1-4757-0961-2_2]
[8]  
Hirschfelder J.O., 1967, Advances in Chemical Physics, V12, P3
[9]  
Lundqvist S., 1983, Theory of inhomogeneous Electron Gas
[10]   EQUILIBRIUM GEOMETRIES AND ELECTRONIC-STRUCTURES OF SMALL SODIUM CLUSTERS [J].
MARTINS, JL ;
BUTTET, J ;
CAR, R .
PHYSICAL REVIEW LETTERS, 1984, 53 (07) :655-658