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Improved Implementation and Application of the Individually Selecting Configuration Interaction Method

机译:改进了单独选择配置交互方法的实施和应用

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We report on the progress of our implementation of the configuration-selecting multi-reference configuration interaction method on massively parallel architectures with distributed memory, which now permits the treatment of Hilbert spaces of dimension O(10~(12)) about 20,000,000 of which can be selected in the vari-ational subspace. We provide scaling data for the CPU time of the code for the IBM/SP3 and the CRAY-T3E. We present benchmark results for two selected applications: the isomers of diritrosoethylene and the electronic structure of two members of the transition metal dihalide family: VF_2 and VCl_2.
机译:我们报告了我们在具有分布式存储器的大型并行架构上的配置选择的多参考配置交互方法的进展,该架构现在允许治疗尺寸O(10〜(12))约20,000,000的Hilbert空间在Vari-Atial子空间中选择。我们为IBM / SP3和CRAY-T3E提供了代码的CPU时间的缩放数据。我们为两种选择的应用提供基准结果:帝国亚乙基的异构体和过渡金属二卤化物家族的两个成员的电子结构:VF_2和VCL_2。

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