Parallel Implementation of the Four- Component Relativistic Quasidegenerate Perturbation Theory with General Multiconfigurational Reference Functions
Parallel Implementation of the Four- Component Relativistic Quasidegenerate Perturbation Theory with General Multiconfigurational Reference Functions
复制标题
四分量相对论拟边生成微扰理论与一般多配置参考函数的并行实现
DOI：
10.1021/ct2000205
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发表时间：
2011
期刊：
影响因子：
--
通讯作者：
H. Nakano
中科院分区：
文献类型：
--
作者：
R. Ebisuzaki;Y. Watanabe;Y. Kawashima;H. Nakano
实现了一种新的、高效的四分量相对论广义多组态准生微扰理论（GMC-QDPT）的并行算法。由于该算法利用了矩阵元素计算中各项的独立性，因此既加快了计算速度，又减少了每个节点所需的计算资源。此外，通过Kramers限制，两电子积分的存储量减少到八分之三。该算法适用于卤化铂络合物[PtCl 4]2-、[PtBr 4]2-和[PtCl 6]2-的d-d激发能以及氡原子的6p-7s和6p-7 p激发能。结果表明，它提供了高的并行化效率和准确的激发能量，与实验数据吻合得很好。
A new, efficient parallel algorithm for four-component relativistic generalized multiconfigurational quasidegenerate perturbation theory (GMC-QDPT) introducing Kramers symmetry is implemented. Because it utilizes the independence of the terms in the matrix element computations, this algorithm both speeds up the calculation and reduces the computational resources required for each node. In addition, the amount of memory for two-electron integrals is reduced to three-eigths by Kramers restriction. The algorithm is applied to the d−d excitation energies of the platinum halide complexes, [PtCl4]2−, [PtBr4]2−, and [PtCl6]2−and to the 6p−7s and 6p−7p excitation energies of the radon atom. It is shown to provide high parallelization efficiency and accurate excitation energies that agree well with experimental data.