CALCULATION OF CORRELATION ENERGIES IN SPIN-DENSITY FUNCTIONAL FORMALISM
CALCULATION OF CORRELATION ENERGIES IN SPIN-DENSITY FUNCTIONAL FORMALISM
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DOI：
10.1007/bf02399063
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发表时间：
1978-01-01
期刊：
影响因子：
--
通讯作者：
PREUSS, H
中科院分区：
文献类型：
--
作者：
STOLL, H;PAVLIDOU, CME;PREUSS, H
结果表明，用局部自旋密度近似可以很好地处理动力学相关效应。与CI计算相比，计算工作量非常小。该方法应用于Li - Ar原子的相关能和电离势以及LiH - HCl双原子氢化物的结合能。
It is shown that dynamical correlation effects can be adequately treated using the local spin-density approximation. The computational effort is very small compared to CI calculations. The method is applied to correlation energies and ionization potentials of the atoms Li to Ar and binding energies of the diatomic hydrides LiH to HCl.