| 零微分重叠近似的密度泛函理论探讨 |
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| 引用本文： | 杨忠志,王长生,赵东霞,高兵,孙仁安.零微分重叠近似的密度泛函理论探讨[J].辽宁师范大学学报(自然科学版),1997(2). |
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| 作者姓名： | 杨忠志 王长生 赵东霞 高兵 孙仁安 |
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| 作者单位： | 辽宁师范大学化学系 |
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| 摘 要： | 在许多经验和半经验量子化学方法中，如ＨＭＯ、ＣＮＤＯ、ＩＮＤＯ等，零微分重叠近似是使其简化的基本假设．本文应用密度泛函理论探讨了零微分重叠近似可行性的内在缘由，为改进这些量子化学方法提供了依据．
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| 关 键 词： | 零微分重叠，密度泛函理论，Kohn-Sham方程 |
DISCUSSION OF ZERO DIFFERENTIAL OVERLAP APPROXIMATION IN TERMS OF DENSITY FUNCTIONAL THEORY |
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| Yang Zhongzhi,Wang Changsheng,Zhao Dongxia,Gao Bing,Sun Renan.DISCUSSION OF ZERO DIFFERENTIAL OVERLAP APPROXIMATION IN TERMS OF DENSITY FUNCTIONAL THEORY[J].Journal of Liaoning Normal University(Natural Science Edition),1997(2). |
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| Authors: | Yang Zhongzhi Wang Changsheng Zhao Dongxia Gao Bing Sun Renan |
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| Abstract: | In many empirical and semi empirical quantum chemical approaches, such as HMO,CNDO and INDO etc., Zero Differential Overlap approximation is an important assumption which makes those methods greatly simplified and feasible. Density Functional Theory is employed to discuss the intrinsic reason why the Zero Differential Overlap approximation can be accepted and obtains good results for some application. This provides some basis for improving those approaches. |
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| Keywords: | zero differential overlap density functional theory Kohn Sham equation |
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