London dispersion forces without density distortion: a path to first principles inclusion in density functional theory.,Faraday Discussions

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London dispersion forces without density distortion: a path to first principles inclusion in density functional theory.
Faraday Discussions ( IF 3.3 ) Pub Date : 2020-06-09 , DOI: 10.1039/d0fd00056f
Derk Pieter Kooi ₁ , Paola Gori-Giorgi

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We analyse a path to construct density functionals for the dispersion interaction energy from an expression in terms of the ground state densities and exchange–correlation holes of the isolated fragments. The expression is based on a constrained search formalism for a supramolecular wavefunction that is forced to leave the diagonal of the many-body density matrix of each fragment unchanged, and is exact for the interaction between one-electron densities. We discuss several aspects: the necessary features of a density functional approximation for the exchange–correlation holes of the monomers, the optimal choice of the one-electron basis (named “dispersals”), and the functional derivative with respect to monomer density variations.

中文翻译：

伦敦弥散力没有密度失真：将第一性原理纳入密度泛函理论的途径。

我们从基态密度和孤立片段的交换相关孔的表达式出发，分析了一种构建色散相互作用能的密度泛函的途径。该表达式基于超分子波函数的约束搜索形式，该函数被迫使每个片段的多体密度矩阵的对角线保持不变，并且对于单电子密度之间的相互作用是精确的。我们讨论了几个方面：单体交换相关孔的密度泛函逼近的必要特征，单电子基的最佳选择（称为“分散”）以及关于单体密度变化的泛函。

更新日期：2020-06-09

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