Mathematical and computational science issues in high precision Hylleraas-configuration interaction variational calculations: III. Four-electron integrals

被引：7

作者：

Sims, James S. ^{[1
]}

Hagstrom, Stanley A. ^{[2
,3
]}

机构：

[1] NIST, Gaithersburg, MD 20899 USA

[2] Indiana Univ, Dept Chem, Bloomington, IN 47405 USA

[3] Indiana Univ, Dept Comp Sci, Bloomington, IN 47405 USA

来源：

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS | 2015年 / 48卷 / 17期

关键词：

Hylleraas-configuration interaction; Hy-CI; correlated wave function integrals; atomic four electron integrals; ATOMIC INTEGRALS; 3-ELECTRON INTEGRALS; AUXILIARY FUNCTIONS; GROUND-STATE; EXPANSION;

D O I：

10.1088/0953-4075/48/17/175003

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

The Hylleraas-configuration interaction (Hy-CI) four-electron correlated integrals and their associated X auxiliary integrals are discussed. We explore the feasibility of the use of recursive methods for the X auxiliary integrals for all the cases that arise in Hy-CI calculations. The question of calibrating the calculation of these integrals is discussed, as well as ways to improve the work.

引用

页数：15