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二电子系列关联能的并行计算
THE PARALLEL ALGORITHM FOR THE CORRELATION ENERGY OF DOUBLE ELECTRON SYSTEM
【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
【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. [
【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;
【Key words】 parallel multisection recurrence algorithm; large eigenvalue problem; Modified Configuration Interaction method(MCI); the electronic correlated energy;
【Key words】 parallel multisection recurrence algorithm; large eigenvalue problem; Modified Configuration Interaction method(MCI); the electronic correlated energy;
【基金】 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
- 【文献出处】 计算物理 ,CHINESE JOURNAL OF COMPUTATION PHYSICS , 编辑部邮箱 ,2000年03期
- 【分类号】O413.1
- 【下载频次】28