DENSITY-DRIVEN SELF-CONSISTENT-FIELD METHOD - DENSITY-CONSTRAINED CORRELATION ENERGIES IN THE HELIUM SERIES

被引:33
作者
CIOSLOWSKI, J [1 ]
机构
[1] FLORIDA STATE UNIV, SUPERCOMP COMPUTAT RES INST, TALLAHASSEE, FL 32306 USA
来源
PHYSICAL REVIEW A | 1991年 / 43卷 / 03期
关键词
D O I
10.1103/PhysRevA.43.1223
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
The electron-correlation energies, calculated with the wave functions constrained to the Hartree-Fock density, are computed for the helium series and are compared with the exact (unconstrained) correlation energies. Imposition of the density constraints increases the energies by a surprisingly small amount. Both the l = 0 (s) and l = 1 (p) limit differences between the constrained and exact energies are demonstrated to scale like the reciprocal of the square of the atomic numbers. The computational results are rationalized by introducing rigorous definitions of the dynamical and non-dynamical correlation energies.
引用
收藏
页码:1223 / 1228
页数:6
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