| 高精度求解密度泛函理论方程的方法与程序 |
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| 引用本文： | 洪功义 刘文剑. 高精度求解密度泛函理论方程的方法与程序[J]. 北京大学学报(自然科学版), 1996, 32(2): 172-181 |
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| 作者姓名： | 洪功义 刘文剑 |
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| 作者单位： | 北京大学化学系稀土材料化学及应用国家重点实验室，北京大学化学系稀土材料化学及应用国家重点实验室，北京大学化学系稀土材料化学及应用国家重点实验室 北京，100871，北京，100871，北京，100871 |
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| 摘 要： | 密度泛函理论方法及其应用的发展，要求提高计算精度。我们在分析产生计算误差的各种因素的基础上，采取相应对策，设计了求解Ｋｏｈｎ－Ｓｈａｍ方程的方案和计算程序，使得在合理的计算量范围内可以达到总能量具有８位有效数字，比常用的ＤＶＭ结果的精度提高了２－３个数量级，能满足当前一般量子化学研究工作的要求。本文对该方法和程序作了较详细的介绍。
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| 关 键 词： | 密度泛函理论 Kohn－Sham方程 量子化学 |
Approach and Program for Accurate Solving the Equation of Density Functional Theory |
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| HONG Gongyi,LIU Wenjian,LI Lemin. Approach and Program for Accurate Solving the Equation of Density Functional Theory[J]. Acta Scientiarum Naturalium Universitatis Pekinensis, 1996, 32(2): 172-181 |
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| Authors: | HONG Gongyi LIU Wenjian LI Lemin |
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| Abstract: | The development of density functional theory and its applications made itnecessary to improve the relevant calculation accuracy.Based on analysis of the fac-tors influencing the calculation errors and adopting suitable techniques to treatthem,a scheme and the correspondent program for solving Kohn-Sham equationhave been presented.With this program,the accuracy of the calculated total energycan posses 8 digitals with reasonable computation efforts.This accuracy is higherthan that of the usual DVM results for 2 to 3 level,and can satisfy the requirementof up to date general quantum chemistry researches.In this paper,the scheme andprogram will be described in some detail. |
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| Keywords: | density functional theory Kohn-Sham equation calculation accuracy quantum chemistry |
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