EXCHANGE EFFECTS ON ELECTRONIC STATES IN JELLIUM CLUSTERS

被引:16
|
作者
HANSEN, MS
NISHIOKA, H
机构
[1] NIELS BOHR INST, BLEGDAMSVEJ 17, DK-2100 COPENHAGEN 0, DENMARK
[2] KONAN UNIV, DEPT PHYS, KOBE 658, JAPAN
关键词
D O I
10.1007/BF01437457
中图分类号
O64 [物理化学(理论化学)、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号
070203 ; 070304 ; 081704 ; 1406 ;
摘要
Hartree-Fock calculations are done for finite number of valence electrons (8, 20, 40, and 58) in a positively charged uniform background (jellium) with the density of bulk sodium. Differences and similarities with the results of Kohn-Sham local-density calculations are discussed. State-dependence and suppression of the wave functions are the two important effects coming from the nonlocality of the Hartree-Fock potential. These two effects, however, cancel in the density profile of electrons. The Kohn-Sham calculations consequently produce similar density profiles as in the Hartree-Fock calculations. The dipole polarizability is also calculated for 8-mers. The calculated value is still smaller than the measured one and is not an improvement of the insufficient Kohn-Sham result.
引用
收藏
页码:73 / 80
页数:8
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