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5. Quasi-Newton Methods for the Kohn-Sham Equation

Quasi-Newton Methods for the Kohn-Sham Equation

来源 :第八届工业与应用数学国际大会 | 被引量 : 0次 | 上传用户：czh1078

【摘 要】

：

　　This paper considers the Kohn-Sham(KS)equation in discretized Kohn-Sham density functional theory.As the exact Jacobian of the KS equation could not be easi

【作 者】

：

Wang Xiao Wen Zaiwen LIU XIN 

【机 构】

：

Univ.of Chinese Acad.of Sci.

【出 处】

：

第八届工业与应用数学国际大会

【发表日期】

：

2015年期

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论文部分内容阅读

　　This paper considers the Kohn-Sham(KS)equation in discretized Kohn-Sham density functional theory.As the exact Jacobian of the KS equation could not be easily obtained,the application of classic Newton method is impractical.

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