Density functional for van der Waals forces at surfaces

被引：108
作者：
Hult, E
Andersson, Y
Lundqvist, BI
Langreth, DC
机构：
[1] UNIV GOTHENBURG,S-41296 GOTHENBURG,SWEDEN
[2] RUTGERS STATE UNIV,DEPT PHYS & ASTRON,PISCATAWAY,NJ 08855
来源：
PHYSICAL REVIEW LETTERS | 1996年 / 77卷 / 10期
关键词：
D O I：
10.1103/PhysRevLett.77.2029
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The applicability of density-functional theory is extended to physisorption at surfaces by a proposal for the form of the long-range nonlocal exchange-correlation functional E(xc). The functional is applied successfully to physisorption of He, Be, and H-2 on jellium and of H-2 on the low-indexed faces of Al.
引用
收藏
页码：2029 / 2032
页数：4
相关论文
共 35 条
[1]  
ANDERSSON S, IN PRESS
[2]   van der Waals interactions in density-functional theory [J].
Andersson, Y ;
Langreth, DC ;
Lundqvist, BI .
PHYSICAL REVIEW LETTERS, 1996, 76 (01) :102-105
[3]  
ANDERSSON Y, 1996, P 18 TAN S
[4]  
[Anonymous], 1994, TOPICS CONDENSED MAT
[5]  
[Anonymous], UNPUB
[6]   DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].
BECKE, AD .
PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100
[7]   ROOTHAAN-HARTREE-FOCK GROUND-STATE ATOMIC WAVE-FUNCTIONS - SLATER-TYPE ORBITAL EXPANSIONS AND EXPECTATION VALUES FOR Z=2-54 [J].
BUNGE, CF ;
BARRIENTOS, JA ;
BUNGE, AV .
ATOMIC DATA AND NUCLEAR DATA TABLES, 1993, 53 (01) :113-162
[8]  
Clementi E., 1974, Atomic Data and Nuclear Data Tables, V14, P177, DOI 10.1016/S0092-640X(74)80016-1
[9]   Constraint satisfaction in local and gradient susceptibility approximations: Application to a van der Waals density functional [J].
Dobson, JF ;
Dinte, BP .
PHYSICAL REVIEW LETTERS, 1996, 76 (11) :1780-1783
[10]   SURFACE ELECTROMAGNETIC-FIELDS [J].
FEIBELMAN, PJ .
PROGRESS IN SURFACE SCIENCE, 1982, 12 (04) :287-407
1234