SELF-CONSISTENT APPROXIMATE SOLUTION OF THE 2ND-ORDER CONTRACTED SCHRODINGER-EQUATION

被引：114

作者：

COLMENERO, F

VALDEMORO, C

机构：

[1] Instituto de Ciencia de Materiales, Consejo Superior de Investigaciones Científicas, Csic, Madrid, 28006

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1994年 / 51卷 / 06期

关键词：

D O I：

10.1002/qua.560510605

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：

The general theoretical background for solving approximately the contracted Schrodinger equation (CSchE) in a self-consistent (SC) way has recently been proposed [F. Colmenero and C. Valdemoro, Phys. Rev. A 47, 979 (1993)]. Here, a spin-free procedure is developed and the convergence of the SC iterative process is analyzed using as test cases the beryllium atom and four isoelectronic ions in their ground states. Damping and extrapolation procedures are employed to improve and accelerate the convergence. The results obtained are in very close agreement with those obtained by means of the full configuration-interaction (FCI) method. (C) 1994 John Wiley & Sons, Inc.

引用

页码：369 / 388

页数：20