Computationally simple, analytic, closed form solution of the Coulomb self-interaction problem in Kohn-Sham density functional theory

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• 作者：A. Gonis^a ; ^b ; ¹ ; ^{gonis1@llnl.gov} ; M. Dä ; ne^c ; ^a ; ² ; D.M. Nicholson^d ; G.M. Stocks^c
• 关键词：D. Exchange potential ; D. Density functional theory ; D. Self-interaction free ; D. Exact exchange
• 刊名：Solid State Communications
• 出版年：2012
• 期刊代码：101_00381098
• 类别：ms
• 出版时间：May, 2012
• 卷：152
• 期：9
• 页码：771-774
• 文件大小：271 K

摘要

We have developed and tested in terms of atomic calculations an exact, analytic and computationally simple procedure for determining the functional derivative of the exchange energy with respect to the density in the implementation of the Kohn-Sham formulation of density functional theory (KS-DFT), providing an analytic, closed-form solution of the self-interaction problem in KS-DFT. We demonstrate the efficacy of our method through ground-state calculations of the exchange potential and energy for atomic He and Be atoms, and comparisons with experiment and the results obtained within the optimized effective potential (OEP) method.