Kinetic Correlation Functionals from the Entropic Regularization of the Strictly Correlated Electrons Problem
Kinetic Correlation Functionals from the Entropic Regularization of the Strictly Correlated Electrons Problem
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严格相关电子问题的熵正则化的动力学相关泛函
DOI：
10.1021/acs.jctc.9b01133
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发表时间：
2019
影响因子：
5.5
通讯作者：
P. Gori
中科院分区：
文献类型：
--
作者：
Augusto Gerolin;Juri Grossi;P. Gori
在这项工作中，我们研究了严格相关电子形式主义的熵正则化，讨论了密度泛函理论的含义，并与早期关于量子动能和经典熵的研究建立了联系。我们对使用熵正则化问题的解来建立大耦合强度下的动力学相关函数的近似值进行了非常初步的研究（使用简化模型）。我们还使用熵正则化严格相关电子问题来分析 Hohenberg-Kohn 泛函的下界和上限。
In this work, we study the entropic regularization of the strictly correlated electrons formalism, discussing the implications for density functional theory and establishing a link with earlier works on quantum kinetic energy and classical entropy. We carry out a very preliminary investigation (using simplified models) on the use of the solution of the entropic regularized problem to build approximations for the kinetic correlation functional at large coupling strengths. We also analyze lower and upper bounds to the Hohenberg–Kohn functional using the entropic regularized strictly correlated electrons problem.