ANALYSIS OF SEVERAL METHODS IN THE DIRECT APPROXIMATION OF REDUCED DENSITY-MATRICES

被引：1

作者：

TORRE, A

LAIN, L

MILLAN, J

机构：

[1] Departamento de Quimica Física, Facultad de Ciencias, Bilbao, E-48080

来源：

NUOVO CIMENTO DELLA SOCIETA ITALIANA DI FISICA B-GENERAL PHYSICS RELATIVITY ASTRONOMY AND MATHEMATICAL PHYSICS AND METHODS | 1993年 / 108卷 / 05期

关键词：

LOGIC; SET THEORY; AND ALGEBRA; GENERAL MATHEMATICAL AND COMPUTATIONAL DEVELOPMENTS;

D O I：

10.1007/BF02742807

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

This paper describes the behaviour of some procedures for the direct approximation of Reduced Density Matrices. These methods have been applied to the determination of the energies of the ground and two lower excited states of the first-row atoms. Some criteria to establish the quality of the results are pointed out. The results have been compared in all cases with the experimental data and, for beryllium, with the energy obtained using the Full Configuration Interaction method.

引用

页码：491 / 498

页数：8

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