DENSITY-FUNCTIONAL FORMALISM - SOURCES OF ERROR IN LOCAL-DENSITY APPROXIMATIONS

被引:34
作者
JONES, RO [1 ]
GUNNARSSON, O [1 ]
机构
[1] MAX PLANCK INST FESTKORPERFORSCH, D-7000 STUTTGART, FED REP GER
关键词
D O I
10.1103/PhysRevLett.55.107
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
引用
收藏
页码:107 / 110
页数:4
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共 20 条
[1]   EXCHANGE AND CORRELATION IN ATOMS, MOLECULES, AND SOLIDS BY SPIN-DENSITY FUNCTIONAL FORMALISM [J].
GUNNARSSON, O ;
LUNDQVIST, BI .
PHYSICAL REVIEW B, 1976, 13 (10) :4274-4298
[2]   EXTENSIONS OF THE LSD APPROXIMATION IN DENSITY FUNCTIONAL CALCULATIONS [J].
GUNNARSSON, O ;
JONES, RO .
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (10) :5357-5362
[3]  
GUNNARSSON O, UNPUB
[4]   DENSITY FUNCTIONAL CALCULATIONS FOR ATOMS IN THE 1ST TRANSITION SERIES [J].
HARRISON, JG .
JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (05) :2265-2269
[5]   ENERGY SURFACES OF LOW-LYING STATES OF O3 AND SO2 [J].
JONES, RO .
JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (01) :325-332
[6]   MOLECULAR BONDING IN GROUP-IIA DIMERS BE2-BA2 [J].
JONES, RO .
JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (03) :1300-1308
[7]  
JONES RO, UNPUB J CHEM PHYS
[8]   INTERACTION OF HELIUM WITH A METAL-SURFACE [J].
LANG, ND ;
NORSKOV, JK .
PHYSICAL REVIEW B, 1983, 27 (08) :4612-4616
[9]   BEYOND THE LOCAL-DENSITY APPROXIMATION IN CALCULATIONS OF GROUND-STATE ELECTRONIC-PROPERTIES [J].
LANGRETH, DC ;
MEHL, MJ .
PHYSICAL REVIEW B, 1983, 28 (04) :1809-1834
[10]   CLUSTER STUDY OF THE INTERACTION OF A WATER MOLECULE WITH AN ALUMINUM SURFACE [J].
MULLER, JE ;
HARRIS, J .
PHYSICAL REVIEW LETTERS, 1984, 53 (26) :2493-2496