Parallel Implementation of the Four-Component Relativistic Quasidegenerate Perturbation Theory with General Multiconfigurational Reference Functions
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- Ryo Ebisuzaki
- Department of Chemistry, Graduate School of Sciences, Kyushu University, Fukuoka 812-8581, Japan
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- Yoshihiro Watanabe
- Department of Chemistry, Graduate School of Sciences, Kyushu University, Fukuoka 812-8581, Japan
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- Yukio Kawashima
- Department of Chemistry, Graduate School of Sciences, Kyushu University, Fukuoka 812-8581, Japan
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- Haruyuki Nakano
- Department of Chemistry, Graduate School of Sciences, Kyushu University, Fukuoka 812-8581, Japan
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説明
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.
収録刊行物
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- Journal of Chemical Theory and Computation
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Journal of Chemical Theory and Computation 7 (4), 998-1005, 2011-03-18
American Chemical Society (ACS)
