Response Potential in the Strong-Interaction Limit of Density Functional Theory: Analysis and Comparison with the Coupling-Constant Average.,Journal of Chemical Theory and Computation

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Response Potential in the Strong-Interaction Limit of Density Functional Theory: Analysis and Comparison with the Coupling-Constant Average.
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2018-07-05 , DOI: 10.1021/acs.jctc.8b00386
Sara Giarrusso ₁ , Stefan Vuckovic ₁ , Paola Gori-Giorgi ₁

Affiliation

Using the formalism of the conditional amplitude, we study the response part of the exchange-correlation potential in the strong-coupling limit of density functional theory, analyzing its peculiar features and comparing it with the response potential averaged over the coupling constant for small atoms and for the hydrogen molecule. We also use a simple one-dimensional model of a stretched heteronuclear molecule to derive exact properties of the response potential in the strong-coupling limit. The simplicity of the model allows us to unveil relevant features also of the exact Kohn-Sham potential and its different components, namely the appearance of a second peak in the correlation kinetic potential on the side of the most electronegative atom.

中文翻译：

密度泛函理论的强相互作用极限中的响应势：与偶合常数的分析和比较。

使用条件振幅的形式主义，我们研究了密度泛函理论强耦合极限中交换相关势的响应部分，分析了它的独特特征，并将其与小原子和原子的耦合常数上平均的响应势进行了比较。氢分子。我们还使用拉伸的异核分子的简单一维模型来得出强耦合极限下响应电位的确切特性。该模型的简单性使我们能够揭示确切的Kohn-Sham电位及其不同成分的相关特征，即在最大负电性原子一侧的相关动力学势中出现第二个峰。

更新日期：2018-06-15

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