AB-INITIO CORRELATION CALCULATION FOR METALLIC LITHIUM

被引:18
|
作者
HEILINGBRUNNER, A
STOLLHOFF, G
机构
[1] Max Planck Institut für Festkörperforschung, 7000 Stuttgart 80
来源
JOURNAL OF CHEMICAL PHYSICS | 1993年 / 99卷 / 09期
关键词
D O I
10.1063/1.465823
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Ab initio correlation calculations for the ground state of metallic lithium are reported. They are based on Hartree-Fock calculations with the program Crystal and are carried out with the local Ansatz. The electrons are found to be weakly correlated. Long range correlations can be well treated in a real space representation, but sizeable corrections to the linearized coupled cluster approximation are expected for the energy. Other quantities such as charge distribution, equilibrium distance, and bulk modulus are given as well.
引用
收藏
页码:6799 / 6809
页数:11
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