Angular coefficients in large-scale atomic structure calculations

被引：2

作者：

Grant, IP ^{[1
]}

机构：

[1] Math Inst, Oxford OX1 3LB, England

来源：

MOLECULAR PHYSICS | 2004年 / 102卷 / 11-12期

关键词：

D O I：

10.1080/00268970410001728735

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：

Recent calculations on atomic structure and properties have used sets of configurational states (CSFs) of dimension O(10(5)), much larger than was envisaged in the 1970s when programs such as MCHF and GRASP were designed. Current algorithms for reducing matrix elements between open shell CSFs to a sum of Slater integrals account for a substantial part of the computational cost of such calculations. This paper proposes a new approach which aims at major reductions in the resources required.

引用

页码：1193 / 1200

页数：8

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