Analytical shell models for light atoms,International Journal of Quantum Chemistry

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Analytical shell models for light atoms
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-03-19 , DOI: 10.1002/qua.26212
Kati Finzel ₁

Affiliation

A parameter‐free analytical representation for the Pauli potential is presented. Minimization with respect to the energy yields a single minimum for H and He atoms, while for atoms from Li to C the energy landscape exhibits two separate minima with the proposed ansatz for the Pauli potential. Here, one of the local minima results in structured electron densities, while the other minimum is connected with an unstructured electron density. For the atoms from N to Ne, only the unstructured solution is found. Total energies resulting from the structured electron density lie in all cases above the corresponding orbital‐based Kohn–Sham (KS) data, obtained from a Slater determinant obeying the fermionic nature of the electrons, while the unstructured solution yields total energies far below the KS data. The proposed ansatz seems to allow for both energetic minima: the first one accounting for the fermionic nature of the electrons, while the second one showing Boson‐like characteristics. Thus, the proposed ansatz provides new insight for systematic approaches in orbital‐free density functional theory.

中文翻译：

轻原子的分析壳模型

给出了保利势的无参数解析表示。相对于能量的最小化为H和He原子产生一个最小值，而对于从Li到C的原子，能量态势表现出两个单独的最小值，并为Pauli势提出了ansatz。在此，局部最小值中的一个导致结构化的电子密度，而另一个最小值与非结构化的电子密度相关。对于从N到Ne的原子，仅发现非结构化解。在任何情况下，由结构化电子密度产生的总能量都高于相应的基于轨道的科恩-沙姆（KS）数据，该数据是根据Slater行列式获得的，并且服从电子的费米性质，而非结构化溶液产生的总能量远低于KS。数据。拟定的ansatz似乎考虑到了两个高能极小点：第一个解释了电子的费米性，而第二个解释了玻色子的特征。因此，拟定的ansatz为无轨道密度泛函理论中的系统方法提供了新的见识。

更新日期：2020-03-19

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