二电子系列关联能的并行计算

计算物理 ›› 2000, Vol. 17 ›› Issue (3): 242-247.

二电子系列关联能的并行计算

刘莲君¹, 徐静雯², 顾海涛¹, 刘育明¹, 尹东¹

1. 武汉大学理学院物理系, 湖北武汉 430072;
2. 武汉大学软件工程国家重点实验室, 湖北武汉 430072

收稿日期:1998-12-07 修回日期:1999-05-12 出版日期:2000-05-25 发布日期:2000-05-25
作者简介:刘莲君(1949~),女,副教授.
基金资助:
中科院武汉物理与数学研究所波谱与原子分子物理国家重点实验室开放基金资项目

THE PARALLEL ALGORITHM FOR THE CORRELATION ENERGY OF DOUBLE-ELECTRON SYSTEM

LIU Lian-jun¹, XU Jing-wen², LIU Yu-ming¹, GU Hai-tao¹, YIN Dong¹

1 Department of Physice, Wuhan University, Wuhan 430072, P R China;
2 State Key Laborotary of Software Engineering, Wuhan University, Wuhan 430072, P R China

Received:1998-12-07 Revised:1999-05-12 Online:2000-05-25 Published:2000-05-25

摘要/Abstract

摘要： 用组态相互作用方法计算了二电子体系电子关联能。为了获得高精度的结果往往需要巨大的计算量,以往单个处理器上的串行计算通常存在着机时长,内存不够的严重困难,为此采用并行分块消去迭代法,同时在多个处理器上并行计算,得到了氦原子基态关联能

关键词: 并行分块消去迭代法, 广义本征值问题, 组态相互作用方法, 电子关联能

Abstract: The Modified Configuration Interaction method(MCI) is used to calculate the correlated energy of multi-electron systems.For obtaining the higher precision,it calls for huge computings.In order to handle this problem,which will cost much CPU time and memory room if only using one CPU to do it, the parallel multisection recurrence algorithm is adopted by using several CPUs to get the ground state energy of Helium atom at the same time.

Key words: parallel multisection recurrence algorithm, large eigenvalue problem, Modified Configuration Interaction method(MCI), the electronic correlated energy

中图分类号:

O413.1

刘莲君, 徐静雯, 顾海涛, 刘育明, 尹东. 二电子系列关联能的并行计算[J]. 计算物理, 2000, 17(3): 242-247.

LIU Lian-jun, XU Jing-wen, LIU Yu-ming, GU Hai-tao, YIN Dong. THE PARALLEL ALGORITHM FOR THE CORRELATION ENERGY OF DOUBLE-ELECTRON SYSTEM[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2000, 17(3): 242-247.