| Comparison study of several numerical integration schemes used in calculations of density functional theory |
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| 作者姓名： | HONG Gong-Yi LI Le-MinCollege of Chemistry and Molecular Engineering State Key Laboratory of Rare Earth Materials Chemistry and Applications Peking University Beijing China |
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| 作者单位： | HONG，Gong-Yi LI，Le-MinCollege of Chemistry and Molecular Engineering，State Key Laboratory of Rare Earth Materials Chemistry and Applications，Peking University，Beijing 100871，China |
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| 基金项目： | Supported by State Major Key Project for Basic Researches and the National Natural Science Foundation of China. |
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| 摘 要： | Several numerical integration schemes for the evaluation of matrix elements in density functional theory calculations have been studied and compared by computational practice. The best scheme was found to be the combination of the atomic partition function proposed by Becke with the scaled generalized Gauss-Laguerre quadrature formula for radial integration suggested by Yang, which achieve the highest convergence rate to the numerical integration. With the same number of integration points, the accuracy of the calculated results by this scheme is higher by 1 to 2 orders of magnitudes than that by other schemes. The reason for achieving higher accuracy by this scheme has been proposed preliminarily.
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Comparison study of several numerical integration schemes used in calculations of density functional theory |
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| HONG,Gong-Yi LI,Le-MinCollege of Chemistry and Molecular Engineering,State Key Laboratory of Rare Earth Materials Chemistry and Applications,Peking University,Beijing ,China.Comparison study of several numerical integration schemes used in calculations of density functional theory[J].Chinese Journal of Chemistry,1996,14(4):289-296. |
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| Authors: | HONG Gong-Yi LI Le-MinCollege of Chemistry and Molecular Engineering State Key Laboratory of Rare Earth Materials Chemistry and Applications Peking University Beijing China |
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| Institution: | HONG,Gong-Yi LI,Le-MinCollege of Chemistry and Molecular Engineering,State Key Laboratory of Rare Earth Materials Chemistry and Applications,Peking University,Beijing 100871,China |
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| Abstract: | Several numerical integration schemes for the evaluation of matrix elements in density functional theory calculations have been studied and compared by computational practice. The best scheme was found to be the combination of the atomic partition function proposed by Becke with the scaled generalized Gauss-Laguerre quadrature formula for radial integration suggested by Yang, which achieve the highest convergence rate to the numerical integration. With the same number of integration points, the accuracy of the calculated results by this scheme is higher by 1 to 2 orders of magnitudes than that by other schemes. The reason for achieving higher accuracy by this scheme has been proposed preliminarily. |
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| Keywords: | Density functional theory partition function numerical integration Gaussian quadrature numerical error |
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