| On the single-electron local kinetic energy |
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| 作者姓名： | 杨忠志 |
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| 作者单位： | YANG Zhongzhi (Department of Chemistry，Liaoning Normal University，Dalian 116029，China)Yan Alexander Wang and Shu Bin Liu (Department of Chemistry，University of North Carolina，Chapel Hill，NC 27599，USA) |
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| 基金项目： | ProjectsupportedbytheNationalNaturalScienceFoundationofChina |
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| 摘 要： | Ｉｎｒｅｃｅｎｔｄｅｃａｄｅｓ,ｇｒｅａｔｐｒｏｇｒｅｓｓｈａｓｂｅｅｎｍａｄｅｉｎｔｈｅｄｅｎｓｉｔｙｆｕｎｃｔｉｏｎａｌｔｈｅｏｒｙａｎｄｉｔｓａｐｐｌｉｃａｔｉｏｎｓ.ＨｏｈｅｎｂｅｒｇＫｏｈｎｔｈｅｏｒｅｍｉｓｉｔｓｂａｓｉｓ.Ｔａｋｉｎｇｔｈｅｏｎｅｅｌｅｃｔｒｏｎｄｅｎｓｉｔｙａｓａｆｕｎｄａｍｅｎｔａｌｖａｒｉａｂｌｅ,ｔｈｉｓｔｈｅｏｒｙｔｒｅａｔｓｔｈｅｔｏｔａｌｅｎｅｒｇｙＥρ]ｏｆｔｈｅｅｌｅｃｔｒｏｎｉｃｇｒｏｕｎｄｓｔａｔｅｆｏｒａｍｏｌｅｃｕｌｅａｓａｆｕｎｃｔｉｏｎａｌ…
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| 关 键 词： | single electron Schrdinger local kinetic energy uniqueness exact asymptotic behavior density functional theory. |
| 收稿时间： | 2 September 1997 |
On the single-electron local kinetic energy |
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| Zhongzhi Yang,Alexander Yan Wang,Shu-Bin Liu.On the single-electron local kinetic energy[J].Science in China(Chemistry),1998,41(2):174-181. |
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| Authors: | Zhongzhi Yang Alexander Yan Wang Shu-Bin Liu |
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| Institution: | (1) Department of Chemistry, Liaoning Normal University, 116029 Dalian, China;(2) Department of Chemistry, University of North Carolina, NC 27599 Chapel Hill, USA |
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| Abstract: | The single-electron local kinetic energy is rigorously defined and explained based on Schrödinger equation for an electronic system. Its uniqueness and asymptotic behavior are demonstrated through two theorems, thereby clarifying the problem of arbitrary choice of the kinetic energy functional in density functional theory. The adequate models of the kinetic energy functional that satisfy the condition are suggested. |
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| Keywords: | single-electron Schr?dinger local kinetic energy uniqueness exact asymptotic behavior density functional theory |
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