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密度泛函理论强相互作用极限中的响应势：分析与耦合常数平均的比较。

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

机构信息

Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, FEW , Vrije Universiteit , De Boelelaan 1083 , 1081HV Amsterdam , The Netherlands.

出版信息

J Chem Theory Comput. 2018 Aug 14;14(8):4151-4167. doi: 10.1021/acs.jctc.8b00386. Epub 2018 Jul 5.

DOI:10.1021/acs.jctc.8b00386
PMID:29906106
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC6096453/
Abstract

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.

摘要

我们使用条件振幅的形式主义，研究密度泛函理论强耦合极限下交换相关势的响应部分，分析其特殊性质，并将其与小原子和氢分子的耦合常数平均的响应势进行比较。我们还使用拉伸杂核分子的简单一维模型来推导出强耦合极限下响应势的精确性质。该模型的简单性使我们能够揭示精确的 Kohn-Sham 势及其不同分量的相关特征，即最电负原子一侧的相关动力学势出现第二个峰值。

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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/041f/6096453/127e78d542d8/ct-2018-00386x_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/041f/6096453/ac6c3e4cbf5c/ct-2018-00386x_0007.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/041f/6096453/dfbd07ac1418/ct-2018-00386x_0009.jpg
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引用本文的文献

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J Chem Phys. 2017 Dec 7;147(21):214107. doi: 10.1063/1.4997311.
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